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

C10H10O3 — CID 699414

IUPAC(E)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
InChIKeyAFDXODALSZRGIH-QPJJXVBHSA-N
MW178.19 g/mol
LogP1.79
Rot. Bonds3

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

(E)-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 699414) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID699414
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(E)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
InChIKeyAFDXODALSZRGIH-QPJJXVBHSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Anethole
CID 637563
Ferulic Acid
CID 445858
Estragole
CID 8815
Octinoxate
CID 5355130
P-Coumaric Acid
CID 637542
O-Methoxycinnamaldehyde, (E)-
CID 641298
Yangonin
CID 5281575
6-Methylcoumarin
CID 7092
4-Methylphenyl acetate
CID 8797
Isoferulic Acid
CID 736186
4-Methoxybenzyl alcohol
CID 7738
4-Methylanisole
CID 7731

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxyphenyl)prop-2-enoic acid (CID 699414) is (E)-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is AFDXODALSZRGIH-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 178.19 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 699414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).