[(E)-hex-3-enyl] 3-oxobutanoate

C10H16O3 — CID 6365957

IUPAC[(E)-hex-3-enyl] 3-oxobutanoate
SMILESCC/C=C/CCOC(=O)CC(C)=O
InChIInChI=1S/C10H16O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyJCPGKFSGEPVXMI-SNAWJCMRSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About [(E)-hex-3-enyl] 3-oxobutanoate

[(E)-hex-3-enyl] 3-oxobutanoate (PubChem CID 6365957) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 3-oxobutanoate
PubChem CID6365957
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(E)-hex-3-enyl] 3-oxobutanoate
SMILESCC/C=C/CCOC(=O)CC(C)=O
InChIInChI=1S/C10H16O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyJCPGKFSGEPVXMI-SNAWJCMRSA-N
XLogP1.87
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 ≤ 51.87
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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Related Compounds

bis(hex-3-enyl) propanedioate
CID 54313444
pent-3-enyl 3-oxobutanoate
CID 54469402
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
hex-3-enyl 3-oxo-4-propylsulfanylbutanoate
CID 54232258
nona-3,6-dienyl butanoate
CID 175586179
[(E)-hex-3-enyl] carbonochloridate
CID 13308511
[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
CID 15461361
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
[(Z)-hex-3-enyl] octanoate
CID 5352267

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 3-oxobutanoate?
The IUPAC name of [(E)-hex-3-enyl] 3-oxobutanoate (CID 6365957) is [(E)-hex-3-enyl] 3-oxobutanoate.
What is the SMILES notation for [(E)-hex-3-enyl] 3-oxobutanoate?
The canonical SMILES for [(E)-hex-3-enyl] 3-oxobutanoate is CC/C=C/CCOC(=O)CC(C)=O.
What is the InChIKey of [(E)-hex-3-enyl] 3-oxobutanoate?
The InChIKey is JCPGKFSGEPVXMI-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h4-5H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of [(E)-hex-3-enyl] 3-oxobutanoate?
[(E)-hex-3-enyl] 3-oxobutanoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] 3-oxobutanoate is sourced from PubChem (CID 6365957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).