2-(3-hexylcyclohexyl)oxyoctanal

C20H38O2 — CID 91241987

IUPAC2-(3-hexylcyclohexyl)oxyoctanal
SMILESCCCCCCC1CCCC(OC(C=O)CCCCCC)C1
InChIInChI=1S/C20H38O2/c1-3-5-7-9-12-18-13-11-15-19(16-18)22-20(17-21)14-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyFLXZROWHXBLFCO-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.07
Rot. Bonds13

About 2-(3-hexylcyclohexyl)oxyoctanal

2-(3-hexylcyclohexyl)oxyoctanal (PubChem CID 91241987) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2-(3-hexylcyclohexyl)oxyoctanal.

Molecular Properties

Compound Name2-(3-hexylcyclohexyl)oxyoctanal
PubChem CID91241987
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2-(3-hexylcyclohexyl)oxyoctanal
SMILESCCCCCCC1CCCC(OC(C=O)CCCCCC)C1
InChIInChI=1S/C20H38O2/c1-3-5-7-9-12-18-13-11-15-19(16-18)22-20(17-21)14-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyFLXZROWHXBLFCO-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-hexylcyclohexyl)oxyoctanal 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 2-(3-hexylcyclohexyl)oxyoctanal?
The IUPAC name of 2-(3-hexylcyclohexyl)oxyoctanal (CID 91241987) is 2-(3-hexylcyclohexyl)oxyoctanal.
What is the SMILES notation for 2-(3-hexylcyclohexyl)oxyoctanal?
The canonical SMILES for 2-(3-hexylcyclohexyl)oxyoctanal is CCCCCCC1CCCC(OC(C=O)CCCCCC)C1.
What is the InChIKey of 2-(3-hexylcyclohexyl)oxyoctanal?
The InChIKey is FLXZROWHXBLFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-5-7-9-12-18-13-11-15-19(16-18)22-20(17-21)14-10-8-6-4-2/h17-20H,3-16H2,1-2H3.
What are the key properties of 2-(3-hexylcyclohexyl)oxyoctanal?
2-(3-hexylcyclohexyl)oxyoctanal has a molecular weight of 310.52 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexylcyclohexyl)oxyoctanal is sourced from PubChem (CID 91241987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).