4-oxohex-5-enyl acetate

C8H12O3 — CID 139588464

IUPAC4-oxohex-5-enyl acetate
SMILESC=CC(=O)CCCOC(C)=O
InChIInChI=1S/C8H12O3/c1-3-8(10)5-4-6-11-7(2)9/h3H,1,4-6H2,2H3
InChIKeyRXRUTODEGWRIMM-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds5

About 4-oxohex-5-enyl acetate

4-oxohex-5-enyl acetate (PubChem CID 139588464) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-oxohex-5-enyl acetate.

Molecular Properties

Compound Name4-oxohex-5-enyl acetate
PubChem CID139588464
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-oxohex-5-enyl acetate
SMILESC=CC(=O)CCCOC(C)=O
InChIInChI=1S/C8H12O3/c1-3-8(10)5-4-6-11-7(2)9/h3H,1,4-6H2,2H3
InChIKeyRXRUTODEGWRIMM-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxohex-5-enyl acetate?
The IUPAC name of 4-oxohex-5-enyl acetate (CID 139588464) is 4-oxohex-5-enyl acetate.
What is the SMILES notation for 4-oxohex-5-enyl acetate?
The canonical SMILES for 4-oxohex-5-enyl acetate is C=CC(=O)CCCOC(C)=O.
What is the InChIKey of 4-oxohex-5-enyl acetate?
The InChIKey is RXRUTODEGWRIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-8(10)5-4-6-11-7(2)9/h3H,1,4-6H2,2H3.
What are the key properties of 4-oxohex-5-enyl acetate?
4-oxohex-5-enyl acetate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohex-5-enyl acetate is sourced from PubChem (CID 139588464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).