(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile

C13H19NO — CID 11830571

IUPAC(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile
SMILESC/C=C(\C#N)C1=CC(C)(O)CC(C)(C)C1
InChIInChI=1S/C13H19NO/c1-5-10(8-14)11-6-12(2,3)9-13(4,15)7-11/h5,7,15H,6,9H2,1-4H3/b10-5+
InChIKeyGKZABKUJIJWJCE-BJMVGYQFSA-N
MW205.30 g/mol
LogP2.95
Rot. Bonds1

About (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile

(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile (PubChem CID 11830571) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile
PubChem CID11830571
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile
SMILESC/C=C(\C#N)C1=CC(C)(O)CC(C)(C)C1
InChIInChI=1S/C13H19NO/c1-5-10(8-14)11-6-12(2,3)9-13(4,15)7-11/h5,7,15H,6,9H2,1-4H3/b10-5+
InChIKeyGKZABKUJIJWJCE-BJMVGYQFSA-N
XLogP2.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
CID 134968683
(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)pent-2-enenitrile
CID 12015124
2-(3-Hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile
CID 12015136
(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienenitrile
CID 21581379
4-Hydroxy-5,6,7,8-tetrahydro-4-naphthonitrile
CID 86740278
3-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbonitrile
CID 117703290
4-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbonitrile
CID 117703361
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)propanenitrile
CID 124113451
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)hexanenitrile
CID 124113455
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)acetonitrile
CID 124113457
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile
CID 134560305
2-(4-Hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)acetonitrile
CID 144423226

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile?
The IUPAC name of (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile (CID 11830571) is (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile?
The canonical SMILES for (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile is C/C=C(\C#N)C1=CC(C)(O)CC(C)(C)C1.
What is the InChIKey of (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile?
The InChIKey is GKZABKUJIJWJCE-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-10(8-14)11-6-12(2,3)9-13(4,15)7-11/h5,7,15H,6,9H2,1-4H3/b10-5+.
What are the key properties of (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile?
(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile has a molecular weight of 205.30 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile is sourced from PubChem (CID 11830571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).