(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid

C13H14O4 — CID 67693748

IUPAC(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
SMILESCOC(=O)c1cccc(C/C(C)=C/C(=O)O)c1
InChIInChI=1S/C13H14O4/c1-9(7-12(14)15)6-10-4-3-5-11(8-10)13(16)17-2/h3-5,7-8H,6H2,1-2H3,(H,14,15)/b9-7+
InChIKeyFTWOCMICXRBMPS-VQHVLOKHSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds4

About (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid

(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid (PubChem CID 67693748) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
PubChem CID67693748
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
SMILESCOC(=O)c1cccc(C/C(C)=C/C(=O)O)c1
InChIInChI=1S/C13H14O4/c1-9(7-12(14)15)6-10-4-3-5-11(8-10)13(16)17-2/h3-5,7-8H,6H2,1-2H3,(H,14,15)/b9-7+
InChIKeyFTWOCMICXRBMPS-VQHVLOKHSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.05
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-methyl-4-phenylbut-2-enoic acid
CID 22414
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-propylbenzoate
CID 12861009
methyl 3-(2-methyliminobutyl)benzoate
CID 158072358
methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate
CID 22601793
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(2-phenylmethoxycarbonylprop-2-enyl)benzoate
CID 11045115
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid (CID 67693748) is (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid is COC(=O)c1cccc(C/C(C)=C/C(=O)O)c1.
What is the InChIKey of (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid?
The InChIKey is FTWOCMICXRBMPS-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(7-12(14)15)6-10-4-3-5-11(8-10)13(16)17-2/h3-5,7-8H,6H2,1-2H3,(H,14,15)/b9-7+.
What are the key properties of (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid?
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 67693748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).