5-oxohexyl acetate

C8H14O3 — CID 20296

IUPAC5-oxohexyl acetate
SMILESCC(=O)CCCCOC(C)=O
InChIInChI=1S/C8H14O3/c1-7(9)5-3-4-6-11-8(2)10/h3-6H2,1-2H3
InChIKeyMXAYALRYWBJGFI-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.31
Rot. Bonds5

About 5-oxohexyl acetate

5-oxohexyl acetate (PubChem CID 20296) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-oxohexyl acetate.

Molecular Properties

Compound Name5-oxohexyl acetate
PubChem CID20296
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5-oxohexyl acetate
SMILESCC(=O)CCCCOC(C)=O
InChIInChI=1S/C8H14O3/c1-7(9)5-3-4-6-11-8(2)10/h3-6H2,1-2H3
InChIKeyMXAYALRYWBJGFI-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.31
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 5-oxohexyl acetate?
The IUPAC name of 5-oxohexyl acetate (CID 20296) is 5-oxohexyl acetate.
What is the SMILES notation for 5-oxohexyl acetate?
The canonical SMILES for 5-oxohexyl acetate is CC(=O)CCCCOC(C)=O.
What is the InChIKey of 5-oxohexyl acetate?
The InChIKey is MXAYALRYWBJGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(9)5-3-4-6-11-8(2)10/h3-6H2,1-2H3.
What are the key properties of 5-oxohexyl acetate?
5-oxohexyl acetate has a molecular weight of 158.20 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohexyl acetate is sourced from PubChem (CID 20296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).