2,6-dimethoxy-4-prop-2-enylbenzoic acid

C12H14O4 — CID 175319982

IUPAC2,6-dimethoxy-4-prop-2-enylbenzoic acid
SMILESC=CCc1cc(OC)c(C(=O)O)c(OC)c1
InChIInChI=1S/C12H14O4/c1-4-5-8-6-9(15-2)11(12(13)14)10(7-8)16-3/h4,6-7H,1,5H2,2-3H3,(H,13,14)
InChIKeyLGSGSBPNOPPQFO-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.13
Rot. Bonds5

About 2,6-dimethoxy-4-prop-2-enylbenzoic acid

2,6-dimethoxy-4-prop-2-enylbenzoic acid (PubChem CID 175319982) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,6-dimethoxy-4-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name2,6-dimethoxy-4-prop-2-enylbenzoic acid
PubChem CID175319982
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2,6-dimethoxy-4-prop-2-enylbenzoic acid
SMILESC=CCc1cc(OC)c(C(=O)O)c(OC)c1
InChIInChI=1S/C12H14O4/c1-4-5-8-6-9(15-2)11(12(13)14)10(7-8)16-3/h4,6-7H,1,5H2,2-3H3,(H,13,14)
InChIKeyLGSGSBPNOPPQFO-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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Related Compounds

bis(2-hydroxy-3-methoxy-5-prop-2-enylbenzoic acid);zinc
CID 175804048
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid
CID 135042472
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
propan-2-yl 2-hydroxy-3-methoxy-5-prop-2-enylbenzoate
CID 142663411
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-methoxy-4-prop-2-enylphenol;hydroiodide
CID 172782314
CID 69284850
CID 69284850
2-hept-6-enyl-4,6-dimethoxybenzoic acid
CID 134858465
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
2-(2-methoxy-4-prop-2-enylphenoxy)ethene-1,1-diol
CID 146301981
1,3-dimethoxy-5-prop-2-enyl-2-propoxybenzene
CID 141497622

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-prop-2-enylbenzoic acid?
The IUPAC name of 2,6-dimethoxy-4-prop-2-enylbenzoic acid (CID 175319982) is 2,6-dimethoxy-4-prop-2-enylbenzoic acid.
What is the SMILES notation for 2,6-dimethoxy-4-prop-2-enylbenzoic acid?
The canonical SMILES for 2,6-dimethoxy-4-prop-2-enylbenzoic acid is C=CCc1cc(OC)c(C(=O)O)c(OC)c1.
What is the InChIKey of 2,6-dimethoxy-4-prop-2-enylbenzoic acid?
The InChIKey is LGSGSBPNOPPQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-5-8-6-9(15-2)11(12(13)14)10(7-8)16-3/h4,6-7H,1,5H2,2-3H3,(H,13,14).
What are the key properties of 2,6-dimethoxy-4-prop-2-enylbenzoic acid?
2,6-dimethoxy-4-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 2,6-dimethoxy-4-prop-2-enylbenzoic acid is sourced from PubChem (CID 175319982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).