5-acetyloxy-3-chloropenta-2,4-dienoic acid

C7H7ClO4 — CID 175397469

IUPAC5-acetyloxy-3-chloropenta-2,4-dienoic acid
SMILESCC(=O)OC=CC(Cl)=CC(=O)O
InChIInChI=1S/C7H7ClO4/c1-5(9)12-3-2-6(8)4-7(10)11/h2-4H,1H3,(H,10,11)
InChIKeyHNVDNZMGYUJGQL-UHFFFAOYSA-N
MW190.58 g/mol
LogP1.27
Rot. Bonds3

About 5-acetyloxy-3-chloropenta-2,4-dienoic acid

5-acetyloxy-3-chloropenta-2,4-dienoic acid (PubChem CID 175397469) has the molecular formula C7H7ClO4 and a molecular weight of 190.58 g/mol. Its IUPAC name is 5-acetyloxy-3-chloropenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-acetyloxy-3-chloropenta-2,4-dienoic acid
PubChem CID175397469
Molecular FormulaC7H7ClO4
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name5-acetyloxy-3-chloropenta-2,4-dienoic acid
SMILESCC(=O)OC=CC(Cl)=CC(=O)O
InChIInChI=1S/C7H7ClO4/c1-5(9)12-3-2-6(8)4-7(10)11/h2-4H,1H3,(H,10,11)
InChIKeyHNVDNZMGYUJGQL-UHFFFAOYSA-N
XLogP1.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.58
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate
CID 125475083
(2Z,4E)-3-chlorohexa-2,4-dienedioic acid
CID 5462171
3-acetyloxy-3-chloroprop-2-enoic acid
CID 175140470
[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate
CID 15916858
[(E)-prop-1-enyl] acetate
CID 637917
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251
[(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate
CID 88823563
2-chloroethenyl acetate;ethene
CID 175726418
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
6-chlorohexa-1,3,5-trienyl acetate
CID 174570598
(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-3-chloropenta-2,4-dienoic acid?
The IUPAC name of 5-acetyloxy-3-chloropenta-2,4-dienoic acid (CID 175397469) is 5-acetyloxy-3-chloropenta-2,4-dienoic acid.
What is the SMILES notation for 5-acetyloxy-3-chloropenta-2,4-dienoic acid?
The canonical SMILES for 5-acetyloxy-3-chloropenta-2,4-dienoic acid is CC(=O)OC=CC(Cl)=CC(=O)O.
What is the InChIKey of 5-acetyloxy-3-chloropenta-2,4-dienoic acid?
The InChIKey is HNVDNZMGYUJGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4/c1-5(9)12-3-2-6(8)4-7(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 5-acetyloxy-3-chloropenta-2,4-dienoic acid?
5-acetyloxy-3-chloropenta-2,4-dienoic acid has a molecular weight of 190.58 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-3-chloropenta-2,4-dienoic acid is sourced from PubChem (CID 175397469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).