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

C25H44O3 — CID 70620024

IUPAC1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(C(CCCCC)OC2CCCCO2)CCCCC1
InChIInChI=1S/C25H44O3/c1-3-5-8-14-22(26)17-20-25(18-11-7-12-19-25)23(15-9-6-4-2)28-24-16-10-13-21-27-24/h17,20,23-24H,3-16,18-19,21H2,1-2H3
InChIKeyWJSRHKZJFHLLIB-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.13
Rot. Bonds13

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

1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one (PubChem CID 70620024) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one.

Molecular Properties

Compound Name1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
PubChem CID70620024
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(C(CCCCC)OC2CCCCO2)CCCCC1
InChIInChI=1S/C25H44O3/c1-3-5-8-14-22(26)17-20-25(18-11-7-12-19-25)23(15-9-6-4-2)28-24-16-10-13-21-27-24/h17,20,23-24H,3-16,18-19,21H2,1-2H3
InChIKeyWJSRHKZJFHLLIB-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one?
The IUPAC name of 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one (CID 70620024) is 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one.
What is the SMILES notation for 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one?
The canonical SMILES for 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one is CCCCCC(=O)C=CC1(C(CCCCC)OC2CCCCO2)CCCCC1.
What is the InChIKey of 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one?
The InChIKey is WJSRHKZJFHLLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-3-5-8-14-22(26)17-20-25(18-11-7-12-19-25)23(15-9-6-4-2)28-24-16-10-13-21-27-24/h17,20,23-24H,3-16,18-19,21H2,1-2H3.
What are the key properties of 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one?
1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one has a molecular weight of 392.62 g/mol, XLogP of 7.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one is sourced from PubChem (CID 70620024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).