3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid

C12H12O4 — CID 169479183

IUPAC3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
SMILESCOC(=O)C=Cc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O4/c1-8-3-4-10(12(14)15)7-9(8)5-6-11(13)16-2/h3-7H,1-2H3,(H,14,15)
InChIKeyKBENAUQNFYLNOC-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.88
Rot. Bonds3

About 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid

3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid (PubChem CID 169479183) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
PubChem CID169479183
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
SMILESCOC(=O)C=Cc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O4/c1-8-3-4-10(12(14)15)7-9(8)5-6-11(13)16-2/h3-7H,1-2H3,(H,14,15)
InChIKeyKBENAUQNFYLNOC-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
methyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 123446062
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842
methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate
CID 169479364
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid?
The IUPAC name of 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid (CID 169479183) is 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid is COC(=O)C=Cc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid?
The InChIKey is KBENAUQNFYLNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8-3-4-10(12(14)15)7-9(8)5-6-11(13)16-2/h3-7H,1-2H3,(H,14,15).
What are the key properties of 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid?
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid is sourced from PubChem (CID 169479183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).