2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate

C11H7O5- — CID 20843222

IUPAC2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate
SMILESO=C(O)C(=O)/C=C\c1ccccc1C(=O)[O-]
InChIInChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-1/b6-5-
InChIKeyAPKXMKWCGDBYNV-WAYWQWQTSA-M
MW219.17 g/mol
LogP-0.28
Rot. Bonds4

About 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate

2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate (PubChem CID 20843222) has the molecular formula C11H7O5- and a molecular weight of 219.17 g/mol. Its IUPAC name is 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate
PubChem CID20843222
Molecular FormulaC11H7O5-
Molecular Weight219.17 g/mol
Exact Mass219.03
IUPAC Name2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate
SMILESO=C(O)C(=O)/C=C\c1ccccc1C(=O)[O-]
InChIInChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-1/b6-5-
InChIKeyAPKXMKWCGDBYNV-WAYWQWQTSA-M
XLogP-0.28
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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lead(2+) dihydride;phthalate
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disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
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3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate (CID 20843222) is 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate is O=C(O)C(=O)/C=C\c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is APKXMKWCGDBYNV-WAYWQWQTSA-M. The full InChI is InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-1/b6-5-.
What are the key properties of 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate?
2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 219.17 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 20843222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).