2-(3-methoxycarbonylphenyl)prop-2-enoic acid

C11H10O4 — CID 57302552

IUPAC2-(3-methoxycarbonylphenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C11H10O4/c1-7(10(12)13)8-4-3-5-9(6-8)11(14)15-2/h3-6H,1H2,2H3,(H,12,13)
InChIKeyISGIWQMGJLOPHN-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.57
Rot. Bonds3

About 2-(3-methoxycarbonylphenyl)prop-2-enoic acid

2-(3-methoxycarbonylphenyl)prop-2-enoic acid (PubChem CID 57302552) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-(3-methoxycarbonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonylphenyl)prop-2-enoic acid
PubChem CID57302552
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2-(3-methoxycarbonylphenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C11H10O4/c1-7(10(12)13)8-4-3-5-9(6-8)11(14)15-2/h3-6H,1H2,2H3,(H,12,13)
InChIKeyISGIWQMGJLOPHN-UHFFFAOYSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.57
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

dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(2-methylprop-2-enoyl)benzoate
CID 146011014
methyl 3-acetylbenzoate
CID 15094405
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
methyl 3-methoxycarbothioylbenzoate
CID 141161922
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
2-(4-fluoro-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 175964805
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonylphenyl)prop-2-enoic acid?
The IUPAC name of 2-(3-methoxycarbonylphenyl)prop-2-enoic acid (CID 57302552) is 2-(3-methoxycarbonylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(3-methoxycarbonylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(3-methoxycarbonylphenyl)prop-2-enoic acid is C=C(C(=O)O)c1cccc(C(=O)OC)c1.
What is the InChIKey of 2-(3-methoxycarbonylphenyl)prop-2-enoic acid?
The InChIKey is ISGIWQMGJLOPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-7(10(12)13)8-4-3-5-9(6-8)11(14)15-2/h3-6H,1H2,2H3,(H,12,13).
What are the key properties of 2-(3-methoxycarbonylphenyl)prop-2-enoic acid?
2-(3-methoxycarbonylphenyl)prop-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 57302552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).