1-dodecyl-2-oxocyclohexane-1-carbonitrile

C19H33NO — CID 65395030

IUPAC1-dodecyl-2-oxocyclohexane-1-carbonitrile
SMILESCCCCCCCCCCCCC1(C#N)CCCCC1=O
InChIInChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-12-15-19(17-20)16-13-11-14-18(19)21/h2-16H2,1H3
InChIKeyLWHZPHZKQRCCCN-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.95
Rot. Bonds11

About 1-dodecyl-2-oxocyclohexane-1-carbonitrile

1-dodecyl-2-oxocyclohexane-1-carbonitrile (PubChem CID 65395030) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-dodecyl-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-dodecyl-2-oxocyclohexane-1-carbonitrile
PubChem CID65395030
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name1-dodecyl-2-oxocyclohexane-1-carbonitrile
SMILESCCCCCCCCCCCCC1(C#N)CCCCC1=O
InChIInChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-12-15-19(17-20)16-13-11-14-18(19)21/h2-16H2,1H3
InChIKeyLWHZPHZKQRCCCN-UHFFFAOYSA-N
XLogP5.95
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-nonyl-2-oxocyclopentane-1-carbonitrile
CID 65392753
2-oxo-1-(2-propoxyethyl)cyclopentane-1-carbonitrile
CID 106459269
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
CID 65393163
2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
CID 65393991
1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855839
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376390
2-hydroxy-2-pentylcycloheptan-1-one
CID 12920406
2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile
CID 130031603
1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbonitrile
CID 13218038
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394622

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-dodecyl-2-oxocyclohexane-1-carbonitrile (CID 65395030) is 1-dodecyl-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-dodecyl-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-dodecyl-2-oxocyclohexane-1-carbonitrile is CCCCCCCCCCCCC1(C#N)CCCCC1=O.
What is the InChIKey of 1-dodecyl-2-oxocyclohexane-1-carbonitrile?
The InChIKey is LWHZPHZKQRCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-12-15-19(17-20)16-13-11-14-18(19)21/h2-16H2,1H3.
What are the key properties of 1-dodecyl-2-oxocyclohexane-1-carbonitrile?
1-dodecyl-2-oxocyclohexane-1-carbonitrile has a molecular weight of 291.48 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 65395030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).