2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile

C12H19NO — CID 12015136

IUPAC2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile
SMILESCC(C#N)C1=CC(C)(O)CC(C)(C)C1
InChIInChI=1S/C12H19NO/c1-9(7-13)10-5-11(2,3)8-12(4,14)6-10/h6,9,14H,5,8H2,1-4H3
InChIKeyKLFJLSIWZXAUNQ-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.64
Rot. Bonds1

About 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile

2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile (PubChem CID 12015136) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile
PubChem CID12015136
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile
SMILESCC(C#N)C1=CC(C)(O)CC(C)(C)C1
InChIInChI=1S/C12H19NO/c1-9(7-13)10-5-11(2,3)8-12(4,14)6-10/h6,9,14H,5,8H2,1-4H3
InChIKeyKLFJLSIWZXAUNQ-UHFFFAOYSA-N
XLogP2.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,7aS)-3-Hydroxy-7a-methyl-3-vinyl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile
CID 51055187
(3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile
CID 56927085
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile
CID 130929907
1-(Cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
CID 134968683
(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile
CID 11830571
(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)pent-2-enenitrile
CID 12015124
(3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
CID 12015141
2-(1-Hydroxy-4-methylcyclohex-3-en-1-yl)-2-methylpropanenitrile
CID 13557854
2-(5,5-Dimethylcyclohexen-1-yl)butan-2-ol
CID 67462536
2-(5,5-Dimethylcyclohexen-1-yl)hexan-2-ol
CID 67463554
2-(5,5-Dimethylcyclohexen-1-yl)pentan-2-ol
CID 67463749
2-(3,3-Dimethylcyclohexen-1-yl)-5-methylhexan-2-ol
CID 67463949

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile?
The IUPAC name of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile (CID 12015136) is 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile.
What is the SMILES notation for 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile?
The canonical SMILES for 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile is CC(C#N)C1=CC(C)(O)CC(C)(C)C1.
What is the InChIKey of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile?
The InChIKey is KLFJLSIWZXAUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-9(7-13)10-5-11(2,3)8-12(4,14)6-10/h6,9,14H,5,8H2,1-4H3.
What are the key properties of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile?
2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile has a molecular weight of 193.29 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile is sourced from PubChem (CID 12015136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).