4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one

C14H21NO2 — CID 91273740

IUPAC4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one
SMILES[H]/N=C(/CC(=O)C1=CCC(=O)CC1C)C(C)(C)C
InChIInChI=1S/C14H21NO2/c1-9-7-10(16)5-6-11(9)12(17)8-13(15)14(2,3)4/h6,9,15H,5,7-8H2,1-4H3/b15-13-
InChIKeyONPVWESSYJMDFM-SQFISAMPSA-N
MW235.33 g/mol
LogP2.94
Rot. Bonds3

About 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one

4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one (PubChem CID 91273740) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one
PubChem CID91273740
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one
SMILES[H]/N=C(/CC(=O)C1=CCC(=O)CC1C)C(C)(C)C
InChIInChI=1S/C14H21NO2/c1-9-7-10(16)5-6-11(9)12(17)8-13(15)14(2,3)4/h6,9,15H,5,7-8H2,1-4H3/b15-13-
InChIKeyONPVWESSYJMDFM-SQFISAMPSA-N
XLogP2.94
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethyl-1,4-benzoquinonimine
CID 129743105
Di-t-butyl-1,4-benzoquinonimine
CID 129745327
Diethylbenzoquinonimine
CID 129850744
Ethylmethylbenzoquinoneimine
CID 166174992
10-Ethanimidoyl-3,7,11,11-tetramethyldodec-7-ene-2,9-dione
CID 91000485
1-(1,2,3,4,4a,5,6,9,10,10a-Decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione
CID 91045740
5-Ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one
CID 91076788
4,5-Dimethyl-6-propanimidoyldeca-1,6-dien-3-one
CID 123237655
2-Imino-6,10-dimethyl-4-(2-methylhex-4-enyl)undec-4-ene-3,8-dione
CID 123665049
3-[3-(3-Imino-4-oxocyclopentyl)butyl]-4-methylcyclohex-2-en-1-one
CID 129082871
3-(4-Methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
CID 135135722
3-(4-Methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
CID 135135961

Frequently Asked Questions

What is the IUPAC name of 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one?
The IUPAC name of 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one (CID 91273740) is 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one.
What is the SMILES notation for 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one?
The canonical SMILES for 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one is [H]/N=C(/CC(=O)C1=CCC(=O)CC1C)C(C)(C)C.
What is the InChIKey of 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one?
The InChIKey is ONPVWESSYJMDFM-SQFISAMPSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9-7-10(16)5-6-11(9)12(17)8-13(15)14(2,3)4/h6,9,15H,5,7-8H2,1-4H3/b15-13-.
What are the key properties of 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one?
4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one is sourced from PubChem (CID 91273740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).