1-phenylpropane-1,2,3-tricarboxylic acid

C12H12O6 — CID 18795266

IUPAC1-phenylpropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O6/c13-9(14)6-8(11(15)16)10(12(17)18)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNBSODFMIGQHQHU-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.03
Rot. Bonds6

About 1-phenylpropane-1,2,3-tricarboxylic acid

1-phenylpropane-1,2,3-tricarboxylic acid (PubChem CID 18795266) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 1-phenylpropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-phenylpropane-1,2,3-tricarboxylic acid
PubChem CID18795266
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name1-phenylpropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O6/c13-9(14)6-8(11(15)16)10(12(17)18)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNBSODFMIGQHQHU-UHFFFAOYSA-N
XLogP1.03
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-phenylpropane-1,2,3-tricarboxylic acid (CID 18795266) is 1-phenylpropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-phenylpropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-phenylpropane-1,2,3-tricarboxylic acid is O=C(O)CC(C(=O)O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 1-phenylpropane-1,2,3-tricarboxylic acid?
The InChIKey is NBSODFMIGQHQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-9(14)6-8(11(15)16)10(12(17)18)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 1-phenylpropane-1,2,3-tricarboxylic acid?
1-phenylpropane-1,2,3-tricarboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 18795266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).