pent-3-en-2-yl 2-oxopropanoate

C8H12O3 — CID 54109854

IUPACpent-3-en-2-yl 2-oxopropanoate
SMILESCC=CC(C)OC(=O)C(C)=O
InChIInChI=1S/C8H12O3/c1-4-5-6(2)11-8(10)7(3)9/h4-6H,1-3H3
InChIKeyNGIFFJKPLSNDAC-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds3

About pent-3-en-2-yl 2-oxopropanoate

pent-3-en-2-yl 2-oxopropanoate (PubChem CID 54109854) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is pent-3-en-2-yl 2-oxopropanoate.

Molecular Properties

Compound Namepent-3-en-2-yl 2-oxopropanoate
PubChem CID54109854
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namepent-3-en-2-yl 2-oxopropanoate
SMILESCC=CC(C)OC(=O)C(C)=O
InChIInChI=1S/C8H12O3/c1-4-5-6(2)11-8(10)7(3)9/h4-6H,1-3H3
InChIKeyNGIFFJKPLSNDAC-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Hexenyl pyruvate, (3Z)-
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diethyl (E)-4-oxopent-2-enedioate
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(e)-Pent-3-en-2-yl acetate
CID 10953522
[(E)-hex-4-en-3-yl] acetate
CID 12015313
Methyl 2,5-dihydrofuran-2-carboxylate
CID 12634722
[(E,2S)-pent-3-en-2-yl] acetate
CID 10953523
(E)-2-Methylpent-2-en-1-yl acetate
CID 21721198
[(E)-hept-3-en-5-yn-2-yl] acetate
CID 10820750
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
[(3E,5Z)-hepta-3,5-dien-2-yl] acetate
CID 12755489
1-[(E)-hex-2-enoxy]butan-2-one
CID 15256146
3,6-Dihydro-6-methyl-2H-pyran-2-one
CID 9942131

Frequently Asked Questions

What is the IUPAC name of pent-3-en-2-yl 2-oxopropanoate?
The IUPAC name of pent-3-en-2-yl 2-oxopropanoate (CID 54109854) is pent-3-en-2-yl 2-oxopropanoate.
What is the SMILES notation for pent-3-en-2-yl 2-oxopropanoate?
The canonical SMILES for pent-3-en-2-yl 2-oxopropanoate is CC=CC(C)OC(=O)C(C)=O.
What is the InChIKey of pent-3-en-2-yl 2-oxopropanoate?
The InChIKey is NGIFFJKPLSNDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-6(2)11-8(10)7(3)9/h4-6H,1-3H3.
What are the key properties of pent-3-en-2-yl 2-oxopropanoate?
pent-3-en-2-yl 2-oxopropanoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-en-2-yl 2-oxopropanoate is sourced from PubChem (CID 54109854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).