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

C10H10O4 — CID 709

IUPAC3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1O
InChIInChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
InChIKeyKSEBMYQBYZTDHS-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.50
Rot. Bonds3

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

3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 709) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
PubChem CID709
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1O
InChIInChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
InChIKeyKSEBMYQBYZTDHS-UHFFFAOYSA-N
XLogP1.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CID 709) is 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is KSEBMYQBYZTDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13).
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).