1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile

C24H31NO — CID 139797038

IUPAC1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESN#CC1C(O)C2CC1C1C2C2CC1(C1CCCCC1)C1C3C=CC(C3)C21
InChIInChI=1S/C24H31NO/c25-11-18-15-9-16(23(18)26)20-17-10-24(22(15)20,14-4-2-1-3-5-14)21-13-7-6-12(8-13)19(17)21/h6-7,12-23,26H,1-5,8-10H2
InChIKeyCDGZBYDHGXWVIY-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.41
Rot. Bonds1

About 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile

1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (PubChem CID 139797038) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.

Molecular Properties

Compound Name1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
PubChem CID139797038
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESN#CC1C(O)C2CC1C1C2C2CC1(C1CCCCC1)C1C3C=CC(C3)C21
InChIInChI=1S/C24H31NO/c25-11-18-15-9-16(23(18)26)20-17-10-24(22(15)20,14-4-2-1-3-5-14)21-13-7-6-12(8-13)19(17)21/h6-7,12-23,26H,1-5,8-10H2
InChIKeyCDGZBYDHGXWVIY-UHFFFAOYSA-N
XLogP4.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The IUPAC name of 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (CID 139797038) is 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.
What is the SMILES notation for 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The canonical SMILES for 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is N#CC1C(O)C2CC1C1C2C2CC1(C1CCCCC1)C1C3C=CC(C3)C21.
What is the InChIKey of 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The InChIKey is CDGZBYDHGXWVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c25-11-18-15-9-16(23(18)26)20-17-10-24(22(15)20,14-4-2-1-3-5-14)21-13-7-6-12(8-13)19(17)21/h6-7,12-23,26H,1-5,8-10H2.
What are the key properties of 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile has a molecular weight of 349.52 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is sourced from PubChem (CID 139797038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).