(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid

C9H10O7 — CID 157496128

IUPAC(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=O)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H6O5.C3H4O2/c1-4(7)11-6(10)3-2-5(8)9;1-2-3(4)5/h2-3H,1H3,(H,8,9);2H,1H2,(H,4,5)/b3-2-;
InChIKeyBXVWLWZZDDKSNF-OLGQORCHSA-N
MW230.17 g/mol
LogP-0.03
Rot. Bonds3

About (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid

(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid (PubChem CID 157496128) has the molecular formula C9H10O7 and a molecular weight of 230.17 g/mol. Its IUPAC name is (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid
PubChem CID157496128
Molecular FormulaC9H10O7
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=O)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H6O5.C3H4O2/c1-4(7)11-6(10)3-2-5(8)9;1-2-3(4)5/h2-3H,1H3,(H,8,9);2H,1H2,(H,4,5)/b3-2-;
InChIKeyBXVWLWZZDDKSNF-OLGQORCHSA-N
XLogP-0.03
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid?
The IUPAC name of (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid (CID 157496128) is (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid is C=CC(=O)O.CC(=O)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid?
The InChIKey is BXVWLWZZDDKSNF-OLGQORCHSA-N. The full InChI is InChI=1S/C6H6O5.C3H4O2/c1-4(7)11-6(10)3-2-5(8)9;1-2-3(4)5/h2-3H,1H3,(H,8,9);2H,1H2,(H,4,5)/b3-2-;.
What are the key properties of (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid?
(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid has a molecular weight of 230.17 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 157496128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).