(E)-6-(3-oxocyclohexyl)hex-5-enenitrile

C12H17NO — CID 11084685

IUPAC(E)-6-(3-oxocyclohexyl)hex-5-enenitrile
SMILESN#CCCC/C=C/C1CCCC(=O)C1
InChIInChI=1S/C12H17NO/c13-9-4-2-1-3-6-11-7-5-8-12(14)10-11/h3,6,11H,1-2,4-5,7-8,10H2/b6-3+
InChIKeyXSZTZGBJPLQWNR-ZZXKWVIFSA-N
MW191.27 g/mol
LogP3.00
Rot. Bonds4

About (E)-6-(3-oxocyclohexyl)hex-5-enenitrile

(E)-6-(3-oxocyclohexyl)hex-5-enenitrile (PubChem CID 11084685) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (E)-6-(3-oxocyclohexyl)hex-5-enenitrile.

Molecular Properties

Compound Name(E)-6-(3-oxocyclohexyl)hex-5-enenitrile
PubChem CID11084685
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(E)-6-(3-oxocyclohexyl)hex-5-enenitrile
SMILESN#CCCC/C=C/C1CCCC(=O)C1
InChIInChI=1S/C12H17NO/c13-9-4-2-1-3-6-11-7-5-8-12(14)10-11/h3,6,11H,1-2,4-5,7-8,10H2/b6-3+
InChIKeyXSZTZGBJPLQWNR-ZZXKWVIFSA-N
XLogP3.00
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Cyclohex-2-en-1-yl-4-oxohexanenitrile
CID 14688594
3-Cyclohexenylcarbonylacetonitrile
CID 13537566
6,10-Dimethyl-4-oxoundec-9-enenitrile
CID 14787616
2-(2-Cyclohexyl-2-oxoethyl)pent-4-enenitrile
CID 15046990
(E)-4-oxo-2-prop-2-enyldodec-5-enenitrile
CID 15046992
2-(5-Oxocyclohex-3-en-1-yl)acetonitrile
CID 71519105
3-(1-Acetylcyclohex-3-en-1-yl)propanenitrile
CID 11275348
(1R)-4-oxo-1-prop-2-enylcyclohex-2-ene-1-carbonitrile
CID 13414219
2-(6-Acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile
CID 15917107
3-Cyclopent-3-en-1-yl-3-oxo-propanenitrile
CID 13861118
2-(Cyclohexen-1-yl)-3-oxooctanenitrile
CID 56995562
2-(3-Oxo-2-pent-1-enylcyclopentyl)acetonitrile
CID 57048164

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-oxocyclohexyl)hex-5-enenitrile?
The IUPAC name of (E)-6-(3-oxocyclohexyl)hex-5-enenitrile (CID 11084685) is (E)-6-(3-oxocyclohexyl)hex-5-enenitrile.
What is the SMILES notation for (E)-6-(3-oxocyclohexyl)hex-5-enenitrile?
The canonical SMILES for (E)-6-(3-oxocyclohexyl)hex-5-enenitrile is N#CCCC/C=C/C1CCCC(=O)C1.
What is the InChIKey of (E)-6-(3-oxocyclohexyl)hex-5-enenitrile?
The InChIKey is XSZTZGBJPLQWNR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H17NO/c13-9-4-2-1-3-6-11-7-5-8-12(14)10-11/h3,6,11H,1-2,4-5,7-8,10H2/b6-3+.
What are the key properties of (E)-6-(3-oxocyclohexyl)hex-5-enenitrile?
(E)-6-(3-oxocyclohexyl)hex-5-enenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-oxocyclohexyl)hex-5-enenitrile is sourced from PubChem (CID 11084685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).