2-(1-hydroxycyclohexyl)heptanenitrile

C13H23NO — CID 69180459

IUPAC2-(1-hydroxycyclohexyl)heptanenitrile
SMILESCCCCCC(C#N)C1(O)CCCCC1
InChIInChI=1S/C13H23NO/c1-2-3-5-8-12(11-14)13(15)9-6-4-7-10-13/h12,15H,2-10H2,1H3
InChIKeyJXBKUKLKSKHALG-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.40
Rot. Bonds5

About 2-(1-hydroxycyclohexyl)heptanenitrile

2-(1-hydroxycyclohexyl)heptanenitrile (PubChem CID 69180459) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)heptanenitrile.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)heptanenitrile
PubChem CID69180459
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2-(1-hydroxycyclohexyl)heptanenitrile
SMILESCCCCCC(C#N)C1(O)CCCCC1
InChIInChI=1S/C13H23NO/c1-2-3-5-8-12(11-14)13(15)9-6-4-7-10-13/h12,15H,2-10H2,1H3
InChIKeyJXBKUKLKSKHALG-UHFFFAOYSA-N
XLogP3.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.40
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 2-(1-hydroxycyclohexyl)heptanenitrile?
The IUPAC name of 2-(1-hydroxycyclohexyl)heptanenitrile (CID 69180459) is 2-(1-hydroxycyclohexyl)heptanenitrile.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)heptanenitrile?
The canonical SMILES for 2-(1-hydroxycyclohexyl)heptanenitrile is CCCCCC(C#N)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)heptanenitrile?
The InChIKey is JXBKUKLKSKHALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-2-3-5-8-12(11-14)13(15)9-6-4-7-10-13/h12,15H,2-10H2,1H3.
What are the key properties of 2-(1-hydroxycyclohexyl)heptanenitrile?
2-(1-hydroxycyclohexyl)heptanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)heptanenitrile is sourced from PubChem (CID 69180459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).