5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid

C15H18O6 — CID 117474720

IUPAC5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(CC(=O)O)C2CC2)cc1C(=O)O
InChIInChI=1S/C15H18O6/c1-20-12-7-13(21-2)11(15(18)19)5-10(12)9(6-14(16)17)8-3-4-8/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAQEJLWQHCYRQDJ-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.37
Rot. Bonds7

About 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid

5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid (PubChem CID 117474720) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
PubChem CID117474720
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(CC(=O)O)C2CC2)cc1C(=O)O
InChIInChI=1S/C15H18O6/c1-20-12-7-13(21-2)11(15(18)19)5-10(12)9(6-14(16)17)8-3-4-8/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAQEJLWQHCYRQDJ-UHFFFAOYSA-N
XLogP2.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818
3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid
CID 117495334
3-cyclopropyl-3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 117410129
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370
3-cyclopropyl-3-(2-methoxy-5-pentan-3-ylphenyl)propanoic acid
CID 117469302
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-cyclopropyl-3-(3-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 117410585
3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
CID 117478149

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid?
The IUPAC name of 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid (CID 117474720) is 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid?
The canonical SMILES for 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid is COc1cc(OC)c(C(CC(=O)O)C2CC2)cc1C(=O)O.
What is the InChIKey of 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid?
The InChIKey is AQEJLWQHCYRQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-20-12-7-13(21-2)11(15(18)19)5-10(12)9(6-14(16)17)8-3-4-8/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid?
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 117474720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).