4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid

C13H14O6 — CID 170484443

IUPAC4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1C=CCC(=O)O
InChIInChI=1S/C13H14O6/c1-18-10-6-8(13(16)17)7-11(19-2)9(10)4-3-5-12(14)15/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyROGLXTXECMOJOG-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.89
Rot. Bonds6

About 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid

4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid (PubChem CID 170484443) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid
PubChem CID170484443
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1C=CCC(=O)O
InChIInChI=1S/C13H14O6/c1-18-10-6-8(13(16)17)7-11(19-2)9(10)4-3-5-12(14)15/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyROGLXTXECMOJOG-UHFFFAOYSA-N
XLogP1.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474463
3-methoxy-5-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 126606923
4-(6-amino-5-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483537
(E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid
CID 82302728
4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484378
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
4-(ethylamino)-3,5-dimethoxybenzoic acid
CID 21280955
4-(6-methoxy-4-methyl-3-pyridinyl)but-3-enoic acid
CID 170483660
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
CID 43807853

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid (CID 170484443) is 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1C=CCC(=O)O.
What is the InChIKey of 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid?
The InChIKey is ROGLXTXECMOJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-18-10-6-8(13(16)17)7-11(19-2)9(10)4-3-5-12(14)15/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid?
4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 170484443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).