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

C12H19NO — CID 12015141

IUPAC(3Z)-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-POHAHGRESA-N
MW193.29 g/mol
LogP2.79
Rot. Bonds1

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

(3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile (PubChem CID 12015141) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile.

Molecular Properties

Compound Name(3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile
PubChem CID12015141
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3Z)-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-POHAHGRESA-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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile?
The IUPAC name of (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile (CID 12015141) is (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile.
What is the SMILES notation for (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile?
The canonical SMILES for (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile is CC1(C)CCCC(C)(O)/C1=C\CC#N.
What is the InChIKey of (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile?
The InChIKey is MBRKZCGOVKMALA-POHAHGRESA-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 (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile?
(3Z)-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 (3Z)-3-(2-hydroxy-2,6,6-trimethylcyclohexylidene)propanenitrile is sourced from PubChem (CID 12015141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).