3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile

C11H17NO — CID 12871467

IUPAC3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile
SMILESCC1=CCC(C(C)(O)CC#N)CC1
InChIInChI=1S/C11H17NO/c1-9-3-5-10(6-4-9)11(2,13)7-8-12/h3,10,13H,4-7H2,1-2H3
InChIKeyRMYLKZWTQCAYBP-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.40
Rot. Bonds2

About 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile

3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile (PubChem CID 12871467) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile
PubChem CID12871467
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile
SMILESCC1=CCC(C(C)(O)CC#N)CC1
InChIInChI=1S/C11H17NO/c1-9-3-5-10(6-4-9)11(2,13)7-8-12/h3,10,13H,4-7H2,1-2H3
InChIKeyRMYLKZWTQCAYBP-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.40
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

Bisabolol
CID 1549992
Levomenol
CID 442343
alpha,4-Dimethyl-alpha-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-methanol
CID 10586
alpha-Bisabolol, (+)-epi-
CID 1201551
alpha-Bisabolol, (-)-epi-
CID 1616126
(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
CID 6097621
(2R)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
CID 6506009
(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol
CID 171347183
6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
CID 12300144
(2R,3R)-3-ethyl-4-methyl-2-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol
CID 15775122
6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
CID 6432503
2-(2-Hydroxy-6-methylhept-5-en-2-yl)cyclopropane-1-carbonitrile
CID 85176518

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile?
The IUPAC name of 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile (CID 12871467) is 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile.
What is the SMILES notation for 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile?
The canonical SMILES for 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile is CC1=CCC(C(C)(O)CC#N)CC1.
What is the InChIKey of 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile?
The InChIKey is RMYLKZWTQCAYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9-3-5-10(6-4-9)11(2,13)7-8-12/h3,10,13H,4-7H2,1-2H3.
What are the key properties of 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile?
3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)butanenitrile is sourced from PubChem (CID 12871467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).