2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile

C11H17NO — CID 79131694

IUPAC2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile
SMILESCCC(C#N)C(O)C1CC=CCC1
InChIInChI=1S/C11H17NO/c1-2-9(8-12)11(13)10-6-4-3-5-7-10/h3-4,9-11,13H,2,5-7H2,1H3
InChIKeyQSKSALVJGPTGGT-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.25
Rot. Bonds3

About 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile

2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile (PubChem CID 79131694) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile.

Molecular Properties

Compound Name2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile
PubChem CID79131694
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile
SMILESCCC(C#N)C(O)C1CC=CCC1
InChIInChI=1S/C11H17NO/c1-2-9(8-12)11(13)10-6-4-3-5-7-10/h3-4,9-11,13H,2,5-7H2,1H3
InChIKeyQSKSALVJGPTGGT-UHFFFAOYSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.25
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

(2Rs,3rs)-2-hydroxy-3,7-dimethyl-6-octenenitrile
CID 21580119
2-Hydroxy-4,8-dimethylnon-7-enenitrile
CID 59050259
1-(Cyclohex-3-en-1-yl)-2-methylpropan-1-ol
CID 63900780
6,6'-(1,4-Dihydroxybutan-1,4-diyl)bis-[(1r,2r,6s)-2-methylcyclohex-3-ene-1-carbonitrile]
CID 129743714
(1r,2r,6s)-6-[(1r)-1-Hydroxyethyl]-2-methyl-cyclohex-3-ene-1-carbonitrile
CID 129744233
(2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile
CID 130128522
(1R,4Z,8S)-8-hydroxycyclooct-4-ene-1-carbonitrile
CID 134840132
(4R,5R)-4-ethyl-5-hydroxyoct-7-enenitrile
CID 134862013
(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile
CID 134945545
2-Ethenyl-3-hydroxydecanenitrile
CID 139260474
(1R,2S)-1-cyclohex-3-en-1-yl-2-ethenyl-4-methylpentan-1-ol
CID 154718232
(3r,6e,10e)-14-Hydroxy-3-isopropyl-6,10-di methylpentadeca-6,10-dienenitrile
CID 169409504

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile?
The IUPAC name of 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile (CID 79131694) is 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile.
What is the SMILES notation for 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile?
The canonical SMILES for 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile is CCC(C#N)C(O)C1CC=CCC1.
What is the InChIKey of 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile?
The InChIKey is QSKSALVJGPTGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-9(8-12)11(13)10-6-4-3-5-7-10/h3-4,9-11,13H,2,5-7H2,1H3.
What are the key properties of 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile?
2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohex-3-en-1-yl(hydroxy)methyl]butanenitrile is sourced from PubChem (CID 79131694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).