7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile

C18H33NO — CID 23220309

IUPAC7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile
SMILESCCCCCCC1CCC(O)C1CCCCCCC#N
InChIInChI=1S/C18H33NO/c1-2-3-4-8-11-16-13-14-18(20)17(16)12-9-6-5-7-10-15-19/h16-18,20H,2-14H2,1H3
InChIKeyHFKAWZZPKQHIEK-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.21
Rot. Bonds11

About 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile

7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile (PubChem CID 23220309) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile.

Molecular Properties

Compound Name7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile
PubChem CID23220309
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile
SMILESCCCCCCC1CCC(O)C1CCCCCCC#N
InChIInChI=1S/C18H33NO/c1-2-3-4-8-11-16-13-14-18(20)17(16)12-9-6-5-7-10-15-19/h16-18,20H,2-14H2,1H3
InChIKeyHFKAWZZPKQHIEK-UHFFFAOYSA-N
XLogP5.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
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'}

Analyze 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile 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 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile?
The IUPAC name of 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile (CID 23220309) is 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile.
What is the SMILES notation for 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile?
The canonical SMILES for 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile is CCCCCCC1CCC(O)C1CCCCCCC#N.
What is the InChIKey of 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile?
The InChIKey is HFKAWZZPKQHIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-2-3-4-8-11-16-13-14-18(20)17(16)12-9-6-5-7-10-15-19/h16-18,20H,2-14H2,1H3.
What are the key properties of 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile?
7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile has a molecular weight of 279.47 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hexyl-5-hydroxycyclopentyl)heptanenitrile is sourced from PubChem (CID 23220309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).