3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid

C12H12O5 — CID 170484118

IUPAC3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
SMILESCOc1c(C=CCC(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H12O5/c1-17-11-8(5-3-7-10(13)14)4-2-6-9(11)12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyHRKCXLNZVZJGEX-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.88
Rot. Bonds5

About 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid

3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid (PubChem CID 170484118) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
PubChem CID170484118
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
SMILESCOc1c(C=CCC(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H12O5/c1-17-11-8(5-3-7-10(13)14)4-2-6-9(11)12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyHRKCXLNZVZJGEX-UHFFFAOYSA-N
XLogP1.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
CID 170480695
4-(2-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483350
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
4-(1H-indol-4-yl)but-3-enoic acid
CID 170483706
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
CID 170500066
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
CID 170483799
3-amino-2-methoxybenzoic acid
CID 19849158
CID 87085306
CID 87085306

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid?
The IUPAC name of 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid (CID 170484118) is 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid.
What is the SMILES notation for 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid?
The canonical SMILES for 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid is COc1c(C=CCC(=O)O)cccc1C(=O)O.
What is the InChIKey of 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid?
The InChIKey is HRKCXLNZVZJGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-17-11-8(5-3-7-10(13)14)4-2-6-9(11)12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid?
3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid is sourced from PubChem (CID 170484118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).