MUSK, KETONE

General Information

Mainterm	MUSK, KETONE
Doc Type	ASP
CAS Reg.No.(or other ID)	81-14-1
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	6669
IUPAC Name	1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
InChI	InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
InChI Key	WXCMHFPAUCOJIG-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
Molecular Formula	C14H18N2O5
Wikipedia	musk ketone

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	294.307
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Complexity	418.0
CACTVS Substructure Key Fingerprint	A A A D c e B z O A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g A E A A A A D g y B m A A C w I A Q Q A C J A o R Q Q w C C A A A k A A A g i A E A R M o I I D K A 1 N G A I Q B g g A A I y Q c c i M C P y A A C Q A Q S A A C Q A A S A C C Q A A A A A A A A A A A = =
Topological Polar Surface Area	109.0
Monoisotopic Mass	294.122
Exact Mass	294.122
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Phenylpropanes Aryl alkyl ketones Nitrobenzenes Hydrocarbon derivatives m-Xylenes Nitroaromatic compounds Organic oxoazanium compounds Organic oxides Benzoyl derivatives Acetophenones Nitrotoluenes Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Acetophenone - Nitrotoluene - Nitrobenzene - Phenylpropane - Nitroaromatic compound - Benzoyl - M-xylene - Xylene - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

From ClassyFire