2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile

C12H17NO — CID 145194841

IUPAC2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile
SMILESC=C(C#N)C1(O)C=C(C)CC(C)(C)C1
InChIInChI=1S/C12H17NO/c1-9-5-11(3,4)8-12(14,6-9)10(2)7-13/h6,14H,2,5,8H2,1,3-4H3
InChIKeyWPHCJSTXCFTLCS-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.56
Rot. Bonds1

About 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile

2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile (PubChem CID 145194841) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile
PubChem CID145194841
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile
SMILESC=C(C#N)C1(O)C=C(C)CC(C)(C)C1
InChIInChI=1S/C12H17NO/c1-9-5-11(3,4)8-12(14,6-9)10(2)7-13/h6,14H,2,5,8H2,1,3-4H3
InChIKeyWPHCJSTXCFTLCS-UHFFFAOYSA-N
XLogP2.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3,5,5-trimethylcyclohex-2-en-1-ol
CID 85862796
1-(Cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
CID 134968683
(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile
CID 11830571
(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
(3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
CID 12015141
(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
CID 101397634
3-Hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbonitrile
CID 11137487
2-(1-Hydroxy-4-methylcyclohex-3-en-1-yl)-2-methylpropanenitrile
CID 13557854
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile?
The IUPAC name of 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile (CID 145194841) is 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile is C=C(C#N)C1(O)C=C(C)CC(C)(C)C1.
What is the InChIKey of 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile?
The InChIKey is WPHCJSTXCFTLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-11(3,4)8-12(14,6-9)10(2)7-13/h6,14H,2,5,8H2,1,3-4H3.
What are the key properties of 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile?
2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile has a molecular weight of 191.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile is sourced from PubChem (CID 145194841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).