3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid

C15H18O6 — CID 11119944

IUPAC3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CCC(=O)O)c(CCC(=O)O)c1
InChIInChI=1S/C15H18O6/c16-13(17)6-2-10-1-3-11(4-7-14(18)19)12(9-10)5-8-15(20)21/h1,3,9H,2,4-8H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyLXDKZTBGOHRCAW-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.74
Rot. Bonds9

About 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid

3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid (PubChem CID 11119944) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
PubChem CID11119944
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CCC(=O)O)c(CCC(=O)O)c1
InChIInChI=1S/C15H18O6/c16-13(17)6-2-10-1-3-11(4-7-14(18)19)12(9-10)5-8-15(20)21/h1,3,9H,2,4-8H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyLXDKZTBGOHRCAW-UHFFFAOYSA-N
XLogP1.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(fluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84668107
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
CID 134622122
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
CID 84710394
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
CID 71215134
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
CID 19921940
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[3-chloro-4-(methoxymethyl)phenyl]propanoic acid
CID 117329480
3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid
CID 176905219
3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid (CID 11119944) is 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(CCC(=O)O)c(CCC(=O)O)c1.
What is the InChIKey of 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid?
The InChIKey is LXDKZTBGOHRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c16-13(17)6-2-10-1-3-11(4-7-14(18)19)12(9-10)5-8-15(20)21/h1,3,9H,2,4-8H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid?
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid has a molecular weight of 294.30 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 11119944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).