1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile

C20H37N — CID 65424660

IUPAC1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCCCCCCCCCCC1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C20H37N/c1-4-5-6-7-8-9-10-11-14-20(17-21)15-12-19(13-16-20)18(2)3/h18-19H,4-16H2,1-3H3
InChIKeyKBRMMTMGHBBTNM-UHFFFAOYSA-N
MW291.52 g/mol
LogP6.87
Rot. Bonds10

About 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile

1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 65424660) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID65424660
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCCCCCCCCCCC1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C20H37N/c1-4-5-6-7-8-9-10-11-14-20(17-21)15-12-19(13-16-20)18(2)3/h18-19H,4-16H2,1-3H3
InChIKeyKBRMMTMGHBBTNM-UHFFFAOYSA-N
XLogP6.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 56.87
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

4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424849
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile (CID 65424660) is 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile is CCCCCCCCCCC1(C#N)CCC(C(C)C)CC1.
What is the InChIKey of 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is KBRMMTMGHBBTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N/c1-4-5-6-7-8-9-10-11-14-20(17-21)15-12-19(13-16-20)18(2)3/h18-19H,4-16H2,1-3H3.
What are the key properties of 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile?
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 291.52 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65424660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).