3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one

C18H30O3 — CID 13327632

IUPAC3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(/C=C/C1CCC(=O)C1)OC1CCCCO1
InChIInChI=1S/C18H30O3/c1-2-3-4-7-17(21-18-8-5-6-13-20-18)12-10-15-9-11-16(19)14-15/h10,12,15,17-18H,2-9,11,13-14H2,1H3/b12-10+
InChIKeyBDXUWEAZZYMMHI-ZRDIBKRKSA-N
MW294.44 g/mol
LogP4.40
Rot. Bonds8

About 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one

3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one (PubChem CID 13327632) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one
PubChem CID13327632
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(/C=C/C1CCC(=O)C1)OC1CCCCO1
InChIInChI=1S/C18H30O3/c1-2-3-4-7-17(21-18-8-5-6-13-20-18)12-10-15-9-11-16(19)14-15/h10,12,15,17-18H,2-9,11,13-14H2,1H3/b12-10+
InChIKeyBDXUWEAZZYMMHI-ZRDIBKRKSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one?
The IUPAC name of 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one (CID 13327632) is 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one?
The canonical SMILES for 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one is CCCCCC(/C=C/C1CCC(=O)C1)OC1CCCCO1.
What is the InChIKey of 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one?
The InChIKey is BDXUWEAZZYMMHI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-7-17(21-18-8-5-6-13-20-18)12-10-15-9-11-16(19)14-15/h10,12,15,17-18H,2-9,11,13-14H2,1H3/b12-10+.
What are the key properties of 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one?
3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one has a molecular weight of 294.44 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 13327632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).