2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile

C12H19NO — CID 102244061

IUPAC2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile
SMILESCC(C)=C1CC[C@H](C)CC1(O)CC#N
InChIInChI=1S/C12H19NO/c1-9(2)11-5-4-10(3)8-12(11,14)6-7-13/h10,14H,4-6,8H2,1-3H3/t10-,12?/m0/s1
InChIKeyXEWORRSDZBZMKZ-NUHJPDEHSA-N
MW193.29 g/mol
LogP2.79
Rot. Bonds1

About 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile

2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile (PubChem CID 102244061) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile
PubChem CID102244061
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile
SMILESCC(C)=C1CC[C@H](C)CC1(O)CC#N
InChIInChI=1S/C12H19NO/c1-9(2)11-5-4-10(3)8-12(11,14)6-7-13/h10,14H,4-6,8H2,1-3H3/t10-,12?/m0/s1
InChIKeyXEWORRSDZBZMKZ-NUHJPDEHSA-N
XLogP2.79
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 ≤ 52.79
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

2-[(5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile
CID 135078623
(3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
CID 12015141
(3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
CID 12015140
1,5-Dimethyl-2-propan-2-ylidenecyclohexan-1-ol
CID 14006496
2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile
CID 15468753
3-Hydroxy-2,3-dimethylcyclohexene-1-carbonitrile
CID 16742483
1-Ethyl-5-methyl-2-propan-2-ylidenecyclohexan-1-ol
CID 131850132

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile?
The IUPAC name of 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile (CID 102244061) is 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile?
The canonical SMILES for 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile is CC(C)=C1CC[C@H](C)CC1(O)CC#N.
What is the InChIKey of 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile?
The InChIKey is XEWORRSDZBZMKZ-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H19NO/c1-9(2)11-5-4-10(3)8-12(11,14)6-7-13/h10,14H,4-6,8H2,1-3H3/t10-,12?/m0/s1.
What are the key properties of 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile?
2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile has a molecular weight of 193.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetonitrile is sourced from PubChem (CID 102244061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).