2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid

C12H12O5 — CID 12680860

IUPAC2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
SMILESCO/C=C(\C(=O)OC)c1ccccc1C(=O)O
InChIInChI=1S/C12H12O5/c1-16-7-10(12(15)17-2)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3,(H,13,14)/b10-7-
InChIKeyCOVHPEKTWYKHRD-YFHOEESVSA-N
MW236.22 g/mol
LogP1.55
Rot. Bonds4

About 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid

2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid (PubChem CID 12680860) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
PubChem CID12680860
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
SMILESCO/C=C(\C(=O)OC)c1ccccc1C(=O)O
InChIInChI=1S/C12H12O5/c1-16-7-10(12(15)17-2)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3,(H,13,14)/b10-7-
InChIKeyCOVHPEKTWYKHRD-YFHOEESVSA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
CID 73186808
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
CID 10886108
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
CID 54436525
methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 54279495
methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate
CID 67883668
CID 66717184
CID 66717184
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
3-[(Z)-1-carboxy-2-methoxyethenyl]-2-hydroxybenzoic acid
CID 173202004

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid?
The IUPAC name of 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid (CID 12680860) is 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid.
What is the SMILES notation for 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid?
The canonical SMILES for 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid is CO/C=C(\C(=O)OC)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid?
The InChIKey is COVHPEKTWYKHRD-YFHOEESVSA-N. The full InChI is InChI=1S/C12H12O5/c1-16-7-10(12(15)17-2)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3,(H,13,14)/b10-7-.
What are the key properties of 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid?
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid is sourced from PubChem (CID 12680860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).