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

C25H44O3 — CID 54091048

IUPAC1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CCCCC1
InChIInChI=1S/C25H44O3/c1-2-3-7-14-23(26)16-20-25(18-10-6-11-19-25)17-9-4-5-12-21-27-24-15-8-13-22-28-24/h16,20,24H,2-15,17-19,21-22H2,1H3
InChIKeyMTWLBAGFPBLPGW-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.14
Rot. Bonds14

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

1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one (PubChem CID 54091048) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one.

Molecular Properties

Compound Name1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
PubChem CID54091048
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CCCCC1
InChIInChI=1S/C25H44O3/c1-2-3-7-14-23(26)16-20-25(18-10-6-11-19-25)17-9-4-5-12-21-27-24-15-8-13-22-28-24/h16,20,24H,2-15,17-19,21-22H2,1H3
InChIKeyMTWLBAGFPBLPGW-UHFFFAOYSA-N
XLogP7.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one with MolForge

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Related Compounds

1-[3-(Oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one
CID 54199155
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
CID 54357058
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
(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
4-Tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one
CID 121367164
4-Tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one
CID 121367165
4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one
CID 10684176

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one?
The IUPAC name of 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one (CID 54091048) is 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one.
What is the SMILES notation for 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one?
The canonical SMILES for 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one is CCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CCCCC1.
What is the InChIKey of 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one?
The InChIKey is MTWLBAGFPBLPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-2-3-7-14-23(26)16-20-25(18-10-6-11-19-25)17-9-4-5-12-21-27-24-15-8-13-22-28-24/h16,20,24H,2-15,17-19,21-22H2,1H3.
What are the key properties of 1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one?
1-[1-[6-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one has a molecular weight of 392.62 g/mol, XLogP of 7.14, 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]cyclohexyl]oct-1-en-3-one is sourced from PubChem (CID 54091048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).