4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile

C15H23NO — CID 10988169

IUPAC4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile
SMILESC=C1[C@@H](CC=O)CC[C@H](C)[C@@]1(C)CCCC#N
InChIInChI=1S/C15H23NO/c1-12-6-7-14(8-11-17)13(2)15(12,3)9-4-5-10-16/h11-12,14H,2,4-9H2,1,3H3/t12-,14+,15+/m0/s1
InChIKeyNYAYRZMOLYUECC-NWANDNLSSA-N
MW233.35 g/mol
LogP3.88
Rot. Bonds5

About 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile

4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile (PubChem CID 10988169) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile.

Molecular Properties

Compound Name4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile
PubChem CID10988169
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile
SMILESC=C1[C@@H](CC=O)CC[C@H](C)[C@@]1(C)CCCC#N
InChIInChI=1S/C15H23NO/c1-12-6-7-14(8-11-17)13(2)15(12,3)9-4-5-10-16/h11-12,14H,2,4-9H2,1,3H3/t12-,14+,15+/m0/s1
InChIKeyNYAYRZMOLYUECC-NWANDNLSSA-N
XLogP3.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde
CID 14489314
(1R,2R,5R)-2-methyl-3-oxo-5-(prop-1-en-2-yl)cyclohexane-1-carbonitrile
CID 817666
5-Isopropenyl-2-methyl-3-oxocyclohexanecarbonitrile
CID 4193066
(1r,3s)-2,2,3-Trimethyl-6-methylidenecyclohexane-1-carbaldehyde
CID 12074772
6-Isopropenyl-3,3-dimethyl-2-oxocyclohexanecarbonitrile
CID 18552441
Elema-1,11-dien-15-al
CID 91747151
trans-(1S,3S)-2,2,3-trimethyl-6-methylidenecyclohexane-1-carbaldehyde
CID 12074771
(1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
CID 7095508
(1S,4aS,8aS)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carbonitrile
CID 13993716
1-Ethyl-5-isopropenyl-2-methyl-3-oxocyclohexanecarbonitrile
CID 24977198
3-[(1S,2R,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl]propanenitrile
CID 101793151
4-Isopropenyl-1-methyl-1,2-cyclohexanedial
CID 129855958

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile?
The IUPAC name of 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile (CID 10988169) is 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile.
What is the SMILES notation for 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile?
The canonical SMILES for 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile is C=C1[C@@H](CC=O)CC[C@H](C)[C@@]1(C)CCCC#N.
What is the InChIKey of 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile?
The InChIKey is NYAYRZMOLYUECC-NWANDNLSSA-N. The full InChI is InChI=1S/C15H23NO/c1-12-6-7-14(8-11-17)13(2)15(12,3)9-4-5-10-16/h11-12,14H,2,4-9H2,1,3H3/t12-,14+,15+/m0/s1.
What are the key properties of 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile?
4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile has a molecular weight of 233.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R,6S)-1,6-dimethyl-2-methylidene-3-(2-oxoethyl)cyclohexyl]butanenitrile is sourced from PubChem (CID 10988169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).