hex-5-enyl 3-oxobutanoate

C10H16O3 — CID 12827184

IUPAChex-5-enyl 3-oxobutanoate
SMILESC=CCCCCOC(=O)CC(C)=O
InChIInChI=1S/C10H16O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3H,1,4-8H2,2H3
InChIKeyVQLYLKBRQMHBDB-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds7

About hex-5-enyl 3-oxobutanoate

hex-5-enyl 3-oxobutanoate (PubChem CID 12827184) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is hex-5-enyl 3-oxobutanoate.

Molecular Properties

Compound Namehex-5-enyl 3-oxobutanoate
PubChem CID12827184
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namehex-5-enyl 3-oxobutanoate
SMILESC=CCCCCOC(=O)CC(C)=O
InChIInChI=1S/C10H16O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3H,1,4-8H2,2H3
InChIKeyVQLYLKBRQMHBDB-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-5-enyl 3-oxobutanoate?
The IUPAC name of hex-5-enyl 3-oxobutanoate (CID 12827184) is hex-5-enyl 3-oxobutanoate.
What is the SMILES notation for hex-5-enyl 3-oxobutanoate?
The canonical SMILES for hex-5-enyl 3-oxobutanoate is C=CCCCCOC(=O)CC(C)=O.
What is the InChIKey of hex-5-enyl 3-oxobutanoate?
The InChIKey is VQLYLKBRQMHBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3H,1,4-8H2,2H3.
What are the key properties of hex-5-enyl 3-oxobutanoate?
hex-5-enyl 3-oxobutanoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 3-oxobutanoate is sourced from PubChem (CID 12827184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).