1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid

C15H21O13P — CID 21131014

IUPAC1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid
SMILESCC(C(=O)O)C(C(=O)O)C(C(=O)O)P(C)(=O)C(C(=O)O)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C15H21O13P/c1-4(10(16)17)6(12(20)21)8(14(24)25)29(3,28)9(15(26)27)7(13(22)23)5(2)11(18)19/h4-9H,1-3H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyOSSWYSRNZSTKCV-UHFFFAOYSA-N
MW440.29 g/mol
LogP-0.27
Rot. Bonds12

About 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid

1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid (PubChem CID 21131014) has the molecular formula C15H21O13P and a molecular weight of 440.29 g/mol. Its IUPAC name is 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid
PubChem CID21131014
Molecular FormulaC15H21O13P
Molecular Weight440.29 g/mol
Exact Mass440.07
IUPAC Name1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid
SMILESCC(C(=O)O)C(C(=O)O)C(C(=O)O)P(C)(=O)C(C(=O)O)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C15H21O13P/c1-4(10(16)17)6(12(20)21)8(14(24)25)29(3,28)9(15(26)27)7(13(22)23)5(2)11(18)19/h4-9H,1-3H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyOSSWYSRNZSTKCV-UHFFFAOYSA-N
XLogP-0.27
TPSA240.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid (CID 21131014) is 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid is CC(C(=O)O)C(C(=O)O)C(C(=O)O)P(C)(=O)C(C(=O)O)C(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid?
The InChIKey is OSSWYSRNZSTKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O13P/c1-4(10(16)17)6(12(20)21)8(14(24)25)29(3,28)9(15(26)27)7(13(22)23)5(2)11(18)19/h4-9H,1-3H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid?
1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid has a molecular weight of 440.29 g/mol, XLogP of -0.27, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 21131014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).