1-dodecylcycloheptane-1-carbonitrile

C20H37N — CID 65392089

IUPAC1-dodecylcycloheptane-1-carbonitrile
SMILESCCCCCCCCCCCCC1(C#N)CCCCCC1
InChIInChI=1S/C20H37N/c1-2-3-4-5-6-7-8-9-10-13-16-20(19-21)17-14-11-12-15-18-20/h2-18H2,1H3
InChIKeyRVXOPLWUSFDFLL-UHFFFAOYSA-N
MW291.52 g/mol
LogP7.16
Rot. Bonds11

About 1-dodecylcycloheptane-1-carbonitrile

1-dodecylcycloheptane-1-carbonitrile (PubChem CID 65392089) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is 1-dodecylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-dodecylcycloheptane-1-carbonitrile
PubChem CID65392089
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name1-dodecylcycloheptane-1-carbonitrile
SMILESCCCCCCCCCCCCC1(C#N)CCCCCC1
InChIInChI=1S/C20H37N/c1-2-3-4-5-6-7-8-9-10-13-16-20(19-21)17-14-11-12-15-18-20/h2-18H2,1H3
InChIKeyRVXOPLWUSFDFLL-UHFFFAOYSA-N
XLogP7.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-(4-chlorobutyl)cyclohexane-1-carbonitrile
CID 165451410
1-(4-methoxybutyl)cyclooctane-1-carbonitrile
CID 104650536
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424660
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
CID 104568465
3-dodecyloxolane-3-carbonitrile
CID 65392721
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile
CID 54332236
1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275

Frequently Asked Questions

What is the IUPAC name of 1-dodecylcycloheptane-1-carbonitrile?
The IUPAC name of 1-dodecylcycloheptane-1-carbonitrile (CID 65392089) is 1-dodecylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-dodecylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-dodecylcycloheptane-1-carbonitrile is CCCCCCCCCCCCC1(C#N)CCCCCC1.
What is the InChIKey of 1-dodecylcycloheptane-1-carbonitrile?
The InChIKey is RVXOPLWUSFDFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N/c1-2-3-4-5-6-7-8-9-10-13-16-20(19-21)17-14-11-12-15-18-20/h2-18H2,1H3.
What are the key properties of 1-dodecylcycloheptane-1-carbonitrile?
1-dodecylcycloheptane-1-carbonitrile has a molecular weight of 291.52 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65392089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).