3,4-dimethoxy-5-prop-1-ynylbenzoic acid

C12H12O4 — CID 68685838

IUPAC3,4-dimethoxy-5-prop-1-ynylbenzoic acid
SMILESCC#Cc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H12O4/c1-4-5-8-6-9(12(13)14)7-10(15-2)11(8)16-3/h6-7H,1-3H3,(H,13,14)
InChIKeyVISIIZYGEAFOKA-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.77
Rot. Bonds3

About 3,4-dimethoxy-5-prop-1-ynylbenzoic acid

3,4-dimethoxy-5-prop-1-ynylbenzoic acid (PubChem CID 68685838) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3,4-dimethoxy-5-prop-1-ynylbenzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-prop-1-ynylbenzoic acid
PubChem CID68685838
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3,4-dimethoxy-5-prop-1-ynylbenzoic acid
SMILESCC#Cc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H12O4/c1-4-5-8-6-9(12(13)14)7-10(15-2)11(8)16-3/h6-7H,1-3H3,(H,13,14)
InChIKeyVISIIZYGEAFOKA-UHFFFAOYSA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate
CID 68685300
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid
CID 11088021
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-(dimethylamino)propan-1-ol;3,4,5-trimethoxybenzoic acid;hydrochloride
CID 20833879
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-prop-1-ynylbenzoic acid?
The IUPAC name of 3,4-dimethoxy-5-prop-1-ynylbenzoic acid (CID 68685838) is 3,4-dimethoxy-5-prop-1-ynylbenzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-prop-1-ynylbenzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-prop-1-ynylbenzoic acid is CC#Cc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-prop-1-ynylbenzoic acid?
The InChIKey is VISIIZYGEAFOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-4-5-8-6-9(12(13)14)7-10(15-2)11(8)16-3/h6-7H,1-3H3,(H,13,14).
What are the key properties of 3,4-dimethoxy-5-prop-1-ynylbenzoic acid?
3,4-dimethoxy-5-prop-1-ynylbenzoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.77, 3 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-1-ynylbenzoic acid is sourced from PubChem (CID 68685838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).