6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile

C16H25NO2 — CID 174064917

IUPAC6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile
SMILESCCC(CC#N)C(O)=CC(=O)C1CCC(C)(C)CC1
InChIInChI=1S/C16H25NO2/c1-4-12(7-10-17)14(18)11-15(19)13-5-8-16(2,3)9-6-13/h11-13,18H,4-9H2,1-3H3
InChIKeyDJBPWHTVQOOPGY-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.15
Rot. Bonds5

About 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile

6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile (PubChem CID 174064917) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile.

Molecular Properties

Compound Name6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile
PubChem CID174064917
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile
SMILESCCC(CC#N)C(O)=CC(=O)C1CCC(C)(C)CC1
InChIInChI=1S/C16H25NO2/c1-4-12(7-10-17)14(18)11-15(19)13-5-8-16(2,3)9-6-13/h11-13,18H,4-9H2,1-3H3
InChIKeyDJBPWHTVQOOPGY-UHFFFAOYSA-N
XLogP4.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile
CID 174020186
(Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one
CID 138517729
methyl 2-(cyanomethyl)butanoate
CID 15312095
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
3-(4,4-dimethylpiperidin-1-yl)pentanenitrile
CID 62935700
N-[4-(cyanomethyl)cyclohexyl]-2-ethylbutanamide
CID 115270253
(2E)-3-ethyl-2-propylidenepentanedinitrile
CID 18941573
3,3-dimethylcyclopentane-1-carboxamide
CID 58806265
1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
CID 59924050
2-cyano-N-(3,3-dimethylcyclopentyl)pentanamide
CID 114546516
5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid
CID 63223023
3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile
CID 66164484

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile?
The IUPAC name of 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile (CID 174064917) is 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile.
What is the SMILES notation for 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile?
The canonical SMILES for 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile is CCC(CC#N)C(O)=CC(=O)C1CCC(C)(C)CC1.
What is the InChIKey of 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile?
The InChIKey is DJBPWHTVQOOPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-12(7-10-17)14(18)11-15(19)13-5-8-16(2,3)9-6-13/h11-13,18H,4-9H2,1-3H3.
What are the key properties of 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile?
6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile has a molecular weight of 263.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile is sourced from PubChem (CID 174064917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).