3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid

C12H12O4 — CID 141209631

IUPAC3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1C(C)=O
InChIInChI=1S/C12H12O4/c1-8(13)10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)
InChIKeyGQMVFGUAHGYRHQ-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.00
Rot. Bonds4

About 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid

3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 141209631) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
PubChem CID141209631
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1C(C)=O
InChIInChI=1S/C12H12O4/c1-8(13)10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)
InChIKeyGQMVFGUAHGYRHQ-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.00
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

4-acetyl-3-methoxybenzaldehyde
CID 14123550
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid (CID 141209631) is 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1C(C)=O.
What is the InChIKey of 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is GQMVFGUAHGYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(13)10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15).
What are the key properties of 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid?
3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 141209631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).