3,4-dimethoxy-5-prop-2-enylbenzoic acid

C12H14O4 — CID 9102186

IUPAC3,4-dimethoxy-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H14O4/c1-4-5-8-6-9(12(13)14)7-10(15-2)11(8)16-3/h4,6-7H,1,5H2,2-3H3,(H,13,14)
InChIKeyOOIOZZQYJBKCMV-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.13
Rot. Bonds5

About 3,4-dimethoxy-5-prop-2-enylbenzoic acid

3,4-dimethoxy-5-prop-2-enylbenzoic acid (PubChem CID 9102186) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3,4-dimethoxy-5-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-prop-2-enylbenzoic acid
PubChem CID9102186
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3,4-dimethoxy-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H14O4/c1-4-5-8-6-9(12(13)14)7-10(15-2)11(8)16-3/h4,6-7H,1,5H2,2-3H3,(H,13,14)
InChIKeyOOIOZZQYJBKCMV-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-prop-2-enylbenzoic acid?
The IUPAC name of 3,4-dimethoxy-5-prop-2-enylbenzoic acid (CID 9102186) is 3,4-dimethoxy-5-prop-2-enylbenzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-prop-2-enylbenzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-prop-2-enylbenzoic acid is C=CCc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-prop-2-enylbenzoic acid?
The InChIKey is OOIOZZQYJBKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-5-8-6-9(12(13)14)7-10(15-2)11(8)16-3/h4,6-7H,1,5H2,2-3H3,(H,13,14).
What are the key properties of 3,4-dimethoxy-5-prop-2-enylbenzoic acid?
3,4-dimethoxy-5-prop-2-enylbenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-prop-2-enylbenzoic acid is sourced from PubChem (CID 9102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).