3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid

C12H12O4 — CID 169460774

IUPAC3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C12H12O4/c1-8-3-4-9(5-6-11(13)14)7-10(8)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyKOWYOPFWKBBEFZ-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.88
Rot. Bonds3

About 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid

3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid (PubChem CID 169460774) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
PubChem CID169460774
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C12H12O4/c1-8-3-4-9(5-6-11(13)14)7-10(8)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyKOWYOPFWKBBEFZ-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-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
methyl 5-ethenyl-2-methylbenzoate
CID 10702422
3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169461014
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
CID 94230901
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid (CID 169460774) is 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid is COC(=O)c1cc(C=CC(=O)O)ccc1C.
What is the InChIKey of 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid?
The InChIKey is KOWYOPFWKBBEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8-3-4-9(5-6-11(13)14)7-10(8)12(15)16-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of 3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid?
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic 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-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 169460774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).