1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one

C24H40O3 — CID 54357058

IUPAC1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CC=CC1
InChIInChI=1S/C24H40O3/c1-2-3-6-13-22(25)15-19-24(17-9-10-18-24)16-8-4-5-11-20-26-23-14-7-12-21-27-23/h9-10,15,19,23H,2-8,11-14,16-18,20-21H2,1H3
InChIKeyUJUYRXMCHVCODQ-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.52
Rot. Bonds14

About 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one

1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one (PubChem CID 54357058) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one.

Molecular Properties

Compound Name1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
PubChem CID54357058
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CC=CC1
InChIInChI=1S/C24H40O3/c1-2-3-6-13-22(25)15-19-24(17-9-10-18-24)16-8-4-5-11-20-26-23-14-7-12-21-27-23/h9-10,15,19,23H,2-8,11-14,16-18,20-21H2,1H3
InChIKeyUJUYRXMCHVCODQ-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one 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-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one?
The IUPAC name of 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one (CID 54357058) is 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one.
What is the SMILES notation for 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one?
The canonical SMILES for 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one is CCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CC=CC1.
What is the InChIKey of 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one?
The InChIKey is UJUYRXMCHVCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-2-3-6-13-22(25)15-19-24(17-9-10-18-24)16-8-4-5-11-20-26-23-14-7-12-21-27-23/h9-10,15,19,23H,2-8,11-14,16-18,20-21H2,1H3.
What are the key properties of 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one?
1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one has a molecular weight of 376.58 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one is sourced from PubChem (CID 54357058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).