4-oxohex-5-enyl 2-methylpropanoate

C10H16O3 — CID 58298943

IUPAC4-oxohex-5-enyl 2-methylpropanoate
SMILESC=CC(=O)CCCOC(=O)C(C)C
InChIInChI=1S/C10H16O3/c1-4-9(11)6-5-7-13-10(12)8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyZNFXUVDOEPHXLO-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds6

About 4-oxohex-5-enyl 2-methylpropanoate

4-oxohex-5-enyl 2-methylpropanoate (PubChem CID 58298943) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-oxohex-5-enyl 2-methylpropanoate.

Molecular Properties

Compound Name4-oxohex-5-enyl 2-methylpropanoate
PubChem CID58298943
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-oxohex-5-enyl 2-methylpropanoate
SMILESC=CC(=O)CCCOC(=O)C(C)C
InChIInChI=1S/C10H16O3/c1-4-9(11)6-5-7-13-10(12)8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyZNFXUVDOEPHXLO-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
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 2-methylpropanoate?
The IUPAC name of 4-oxohex-5-enyl 2-methylpropanoate (CID 58298943) is 4-oxohex-5-enyl 2-methylpropanoate.
What is the SMILES notation for 4-oxohex-5-enyl 2-methylpropanoate?
The canonical SMILES for 4-oxohex-5-enyl 2-methylpropanoate is C=CC(=O)CCCOC(=O)C(C)C.
What is the InChIKey of 4-oxohex-5-enyl 2-methylpropanoate?
The InChIKey is ZNFXUVDOEPHXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(11)6-5-7-13-10(12)8(2)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 4-oxohex-5-enyl 2-methylpropanoate?
4-oxohex-5-enyl 2-methylpropanoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohex-5-enyl 2-methylpropanoate is sourced from PubChem (CID 58298943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).