2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid

C12H12O5 — CID 59245023

IUPAC2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H12O5/c1-7(11(14)15)10(13)8-3-5-9(6-4-8)12(16)17-2/h3-6,10,13H,1H2,2H3,(H,14,15)
InChIKeyAINMJSGJCAKTOB-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.15
Rot. Bonds4

About 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid

2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid (PubChem CID 59245023) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
PubChem CID59245023
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H12O5/c1-7(11(14)15)10(13)8-3-5-9(6-4-8)12(16)17-2/h3-6,10,13H,1H2,2H3,(H,14,15)
InChIKeyAINMJSGJCAKTOB-UHFFFAOYSA-N
XLogP1.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
CID 122372615
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 57123056
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
CID 101471221
methyl 4-[(1R)-2,2-difluoro-1-hydroxybut-3-enyl]benzoate
CID 125474515

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid (CID 59245023) is 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid is C=C(C(=O)O)C(O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid?
The InChIKey is AINMJSGJCAKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-7(11(14)15)10(13)8-3-5-9(6-4-8)12(16)17-2/h3-6,10,13H,1H2,2H3,(H,14,15).
What are the key properties of 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid?
2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 59245023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).