2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one

C17H28O3 — CID 21325442

IUPAC2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
SMILESO=C1CCC=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C17H28O3/c18-16-11-8-10-15(16)9-4-2-1-3-6-13-19-17-12-5-7-14-20-17/h10,17H,1-9,11-14H2
InChIKeyIBSOFLPLMCNUAM-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.16
Rot. Bonds9

About 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one

2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one (PubChem CID 21325442) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
PubChem CID21325442
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
SMILESO=C1CCC=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C17H28O3/c18-16-11-8-10-15(16)9-4-2-1-3-6-13-19-17-12-5-7-14-20-17/h10,17H,1-9,11-14H2
InChIKeyIBSOFLPLMCNUAM-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one (CID 21325442) is 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one is O=C1CCC=C1CCCCCCCOC1CCCCO1.
What is the InChIKey of 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The InChIKey is IBSOFLPLMCNUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c18-16-11-8-10-15(16)9-4-2-1-3-6-13-19-17-12-5-7-14-20-17/h10,17H,1-9,11-14H2.
What are the key properties of 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one has a molecular weight of 280.41 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one is sourced from PubChem (CID 21325442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).