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

C11H17NO — CID 11137706

IUPAC2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile
SMILESCC1(O)C=C(CC#N)CC(C)(C)C1
InChIInChI=1S/C11H17NO/c1-10(2)6-9(4-5-12)7-11(3,13)8-10/h7,13H,4,6,8H2,1-3H3
InChIKeyIPKLIDMSXIRFJK-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.40
Rot. Bonds1

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

2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile (PubChem CID 11137706) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile
PubChem CID11137706
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile
SMILESCC1(O)C=C(CC#N)CC(C)(C)C1
InChIInChI=1S/C11H17NO/c1-10(2)6-9(4-5-12)7-11(3,13)8-10/h7,13H,4,6,8H2,1-3H3
InChIKeyIPKLIDMSXIRFJK-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile (CID 11137706) is 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile is CC1(O)C=C(CC#N)CC(C)(C)C1.
What is the InChIKey of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile?
The InChIKey is IPKLIDMSXIRFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(2)6-9(4-5-12)7-11(3,13)8-10/h7,13H,4,6,8H2,1-3H3.
What are the key properties of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile?
2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)acetonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.40, 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)acetonitrile is sourced from PubChem (CID 11137706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).