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'}

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Related Compounds

4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 11106996
(E)-15-(oxan-2-yloxy)pentadec-3-en-5-one
CID 13439915
(2Z,6Z)-5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 20164363
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
CID 54091048
1-[3-(Oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one
CID 54199155
5-(Oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57072361
1-[1-[1-(Oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
CID 70620024
1-[1-[1-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
CID 70620106
methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
CID 70622805
(E)-2,2-dimethyl-12-(oxan-2-yloxy)dodec-4-en-3-one
CID 89796969
4-[6,7-Dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one
CID 91431200
2,4,4-Trimethyl-3-[15-(oxan-2-yloxy)pentadecyl]cyclohex-2-en-1-one
CID 101890020

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).