penta-1,4-dien-3-yl 2-oxoacetate

C7H8O3 — CID 54056796

IUPACpenta-1,4-dien-3-yl 2-oxoacetate
SMILESC=CC(C=C)OC(=O)C=O
InChIInChI=1S/C7H8O3/c1-3-6(4-2)10-7(9)5-8/h3-6H,1-2H2
InChIKeyLWUWYFRWKRCVGZ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.47
Rot. Bonds4

About penta-1,4-dien-3-yl 2-oxoacetate

penta-1,4-dien-3-yl 2-oxoacetate (PubChem CID 54056796) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is penta-1,4-dien-3-yl 2-oxoacetate.

Molecular Properties

Compound Namepenta-1,4-dien-3-yl 2-oxoacetate
PubChem CID54056796
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Namepenta-1,4-dien-3-yl 2-oxoacetate
SMILESC=CC(C=C)OC(=O)C=O
InChIInChI=1S/C7H8O3/c1-3-6(4-2)10-7(9)5-8/h3-6H,1-2H2
InChIKeyLWUWYFRWKRCVGZ-UHFFFAOYSA-N
XLogP0.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

penta-1,4-dien-3-yl carbamate
CID 55284689
difluoromethyl 2-oxoacetate
CID 175833317
1-hydroxyethyl 2-oxoacetate
CID 118499167
1-oxopropan-2-yl 2-oxoacetate
CID 129299934
1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate
CID 146341400
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
bis(1-fluoroprop-2-enyl) oxalate
CID 174444690
bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
CID 87098165
1-silylprop-2-enyl prop-2-enoate
CID 173000207
1-fluoroprop-2-enyl prop-2-enoate
CID 87065178
methyl 5-oxo-4-prop-2-enoyloxypent-2-enoate
CID 174753841
sodium;but-2-enedioic acid;hydride;3-penta-1,4-dien-3-yloxypenta-1,4-diene
CID 173320687

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-yl 2-oxoacetate?
The IUPAC name of penta-1,4-dien-3-yl 2-oxoacetate (CID 54056796) is penta-1,4-dien-3-yl 2-oxoacetate.
What is the SMILES notation for penta-1,4-dien-3-yl 2-oxoacetate?
The canonical SMILES for penta-1,4-dien-3-yl 2-oxoacetate is C=CC(C=C)OC(=O)C=O.
What is the InChIKey of penta-1,4-dien-3-yl 2-oxoacetate?
The InChIKey is LWUWYFRWKRCVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-3-6(4-2)10-7(9)5-8/h3-6H,1-2H2.
What are the key properties of penta-1,4-dien-3-yl 2-oxoacetate?
penta-1,4-dien-3-yl 2-oxoacetate has a molecular weight of 140.14 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yl 2-oxoacetate is sourced from PubChem (CID 54056796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).