1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile

C18H33NO — CID 79131923

IUPAC1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCCCCCC(O)C1(C#N)CCC(CCC)CC1
InChIInChI=1S/C18H33NO/c1-3-5-6-7-8-10-17(20)18(15-19)13-11-16(9-4-2)12-14-18/h16-17,20H,3-14H2,1-2H3
InChIKeyMQBCFESBZRKYJC-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.21
Rot. Bonds9

About 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile

1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 79131923) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile
PubChem CID79131923
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCCCCCC(O)C1(C#N)CCC(CCC)CC1
InChIInChI=1S/C18H33NO/c1-3-5-6-7-8-10-17(20)18(15-19)13-11-16(9-4-2)12-14-18/h16-17,20H,3-14H2,1-2H3
InChIKeyMQBCFESBZRKYJC-UHFFFAOYSA-N
XLogP5.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile (CID 79131923) is 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile is CCCCCCCC(O)C1(C#N)CCC(CCC)CC1.
What is the InChIKey of 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is MQBCFESBZRKYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-3-5-6-7-8-10-17(20)18(15-19)13-11-16(9-4-2)12-14-18/h16-17,20H,3-14H2,1-2H3.
What are the key properties of 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile?
1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 279.47 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).