4-oxopentyl acetate

C7H12O3 — CID 21258

IUPAC4-oxopentyl acetate
SMILESCC(=O)CCCOC(C)=O
InChIInChI=1S/C7H12O3/c1-6(8)4-3-5-10-7(2)9/h3-5H2,1-2H3
InChIKeyQYAHGDMPUORRQD-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.92
Rot. Bonds4

About 4-oxopentyl acetate

4-oxopentyl acetate (PubChem CID 21258) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-oxopentyl acetate.

Molecular Properties

Compound Name4-oxopentyl acetate
PubChem CID21258
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-oxopentyl acetate
SMILESCC(=O)CCCOC(C)=O
InChIInChI=1S/C7H12O3/c1-6(8)4-3-5-10-7(2)9/h3-5H2,1-2H3
InChIKeyQYAHGDMPUORRQD-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.92
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 4-oxopentyl acetate?
The IUPAC name of 4-oxopentyl acetate (CID 21258) is 4-oxopentyl acetate.
What is the SMILES notation for 4-oxopentyl acetate?
The canonical SMILES for 4-oxopentyl acetate is CC(=O)CCCOC(C)=O.
What is the InChIKey of 4-oxopentyl acetate?
The InChIKey is QYAHGDMPUORRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(8)4-3-5-10-7(2)9/h3-5H2,1-2H3.
What are the key properties of 4-oxopentyl acetate?
4-oxopentyl acetate has a molecular weight of 144.17 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl acetate is sourced from PubChem (CID 21258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).