3-butanoyloxepan-2-one

C10H16O3 — CID 139651145

IUPAC3-butanoyloxepan-2-one
SMILESCCCC(=O)C1CCCCOC1=O
InChIInChI=1S/C10H16O3/c1-2-5-9(11)8-6-3-4-7-13-10(8)12/h8H,2-7H2,1H3
InChIKeyDFSPHLFZWHVIBW-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds3

About 3-butanoyloxepan-2-one

3-butanoyloxepan-2-one (PubChem CID 139651145) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-butanoyloxepan-2-one.

Molecular Properties

Compound Name3-butanoyloxepan-2-one
PubChem CID139651145
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-butanoyloxepan-2-one
SMILESCCCC(=O)C1CCCCOC1=O
InChIInChI=1S/C10H16O3/c1-2-5-9(11)8-6-3-4-7-13-10(8)12/h8H,2-7H2,1H3
InChIKeyDFSPHLFZWHVIBW-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyloxepan-2-one?
The IUPAC name of 3-butanoyloxepan-2-one (CID 139651145) is 3-butanoyloxepan-2-one.
What is the SMILES notation for 3-butanoyloxepan-2-one?
The canonical SMILES for 3-butanoyloxepan-2-one is CCCC(=O)C1CCCCOC1=O.
What is the InChIKey of 3-butanoyloxepan-2-one?
The InChIKey is DFSPHLFZWHVIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-5-9(11)8-6-3-4-7-13-10(8)12/h8H,2-7H2,1H3.
What are the key properties of 3-butanoyloxepan-2-one?
3-butanoyloxepan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyloxepan-2-one is sourced from PubChem (CID 139651145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).