(3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile

C12H19NO — CID 12015140

IUPAC(3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
SMILESCC1(C)CCCC(C)(O)/C1=C/CC#N
InChIInChI=1S/C12H19NO/c1-11(2)7-5-8-12(3,14)10(11)6-4-9-13/h6,14H,4-5,7-8H2,1-3H3/b10-6+
InChIKeyMBRKZCGOVKMALA-UXBLZVDNSA-N
MW193.29 g/mol
LogP2.79
Rot. Bonds1

About (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile

(3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile (PubChem CID 12015140) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile.

Molecular Properties

Compound Name(3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
PubChem CID12015140
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
SMILESCC1(C)CCCC(C)(O)/C1=C/CC#N
InChIInChI=1S/C12H19NO/c1-11(2)7-5-8-12(3,14)10(11)6-4-9-13/h6,14H,4-5,7-8H2,1-3H3/b10-6+
InChIKeyMBRKZCGOVKMALA-UXBLZVDNSA-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
Cyclohexanol, 1,3,3-trimethyl-2-(3-methyl-2-methylene-3-butenylidene)-, (Z)-
CID 5369488
2-(3-Hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile
CID 12015136
(3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
CID 12015141
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
4-(2-Hydroxypropan-2-yl)-1,2-dimethylcyclohex-3-ene-1-carbonitrile
CID 144423378
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile
CID 145194841
Agn-PC-036egb
CID 569213
2-(3-Hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile
CID 10921695

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile?
The IUPAC name of (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile (CID 12015140) is (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile.
What is the SMILES notation for (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile?
The canonical SMILES for (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile is CC1(C)CCCC(C)(O)/C1=C/CC#N.
What is the InChIKey of (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile?
The InChIKey is MBRKZCGOVKMALA-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(2)7-5-8-12(3,14)10(11)6-4-9-13/h6,14H,4-5,7-8H2,1-3H3/b10-6+.
What are the key properties of (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile?
(3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile 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 (3E)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile is sourced from PubChem (CID 12015140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).