methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate

C13H12O5 — CID 11708584

IUPACmethyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
SMILESCOC(=O)C(=O)/C=C\c1ccccc1C(=O)OC
InChIInChI=1S/C13H12O5/c1-17-12(15)10-6-4-3-5-9(10)7-8-11(14)13(16)18-2/h3-8H,1-2H3/b8-7-
InChIKeyYFCOIZYNRREIFF-FPLPWBNLSA-N
MW248.23 g/mol
LogP1.23
Rot. Bonds4

About methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate

methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate (PubChem CID 11708584) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
PubChem CID11708584
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namemethyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
SMILESCOC(=O)C(=O)/C=C\c1ccccc1C(=O)OC
InChIInChI=1S/C13H12O5/c1-17-12(15)10-6-4-3-5-9(10)7-8-11(14)13(16)18-2/h3-8H,1-2H3/b8-7-
InChIKeyYFCOIZYNRREIFF-FPLPWBNLSA-N
XLogP1.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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CID 9026728
methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate
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methyl 2-[(E)-2-ethoxyethenyl]benzoate
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methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
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di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9035738
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(3-phenoxyprop-1-enyl)benzoate
CID 67414986
methyl 2-ethenylbenzoate;prop-2-enoic acid
CID 175189023
methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
CID 170944144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate?
The IUPAC name of methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate (CID 11708584) is methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate is COC(=O)C(=O)/C=C\c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate?
The InChIKey is YFCOIZYNRREIFF-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H12O5/c1-17-12(15)10-6-4-3-5-9(10)7-8-11(14)13(16)18-2/h3-8H,1-2H3/b8-7-.
What are the key properties of methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate?
methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate has a molecular weight of 248.23 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate is sourced from PubChem (CID 11708584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).