4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid

C13H14O4 — CID 170484083

IUPAC4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
SMILESCOC(=O)c1cc(C=CCC(=O)O)ccc1C
InChIInChI=1S/C13H14O4/c1-9-6-7-10(4-3-5-12(14)15)8-11(9)13(16)17-2/h3-4,6-8H,5H2,1-2H3,(H,14,15)
InChIKeyYATATUSVFXTPEZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.27
Rot. Bonds4

About 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid

4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid (PubChem CID 170484083) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
PubChem CID170484083
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
SMILESCOC(=O)c1cc(C=CCC(=O)O)ccc1C
InChIInChI=1S/C13H14O4/c1-9-6-7-10(4-3-5-12(14)15)8-11(9)13(16)17-2/h3-4,6-8H,5H2,1-2H3,(H,14,15)
InChIKeyYATATUSVFXTPEZ-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
4-(4-acetyl-3-methylphenyl)but-3-enoic acid
CID 170483854
methyl 5-ethenyl-2-methylbenzoate
CID 10702422
4-(6-amino-5-methoxycarbonyl-3-pyridinyl)but-3-enoic acid
CID 170484144
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
CID 169477809

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid (CID 170484083) is 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid is COC(=O)c1cc(C=CCC(=O)O)ccc1C.
What is the InChIKey of 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid?
The InChIKey is YATATUSVFXTPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9-6-7-10(4-3-5-12(14)15)8-11(9)13(16)17-2/h3-4,6-8H,5H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid?
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 170484083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).