1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid

C15H19O15P — CID 21131015

IUPAC1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid
SMILESCP(=O)(C(C(=O)O)C(CC(=O)O)C(=O)O)C(C(=O)O)C(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C15H19O15P/c1-31(30,9(14(26)27)5(12(22)23)3-7(18)19)10(15(28)29)8(13(24)25)4(11(20)21)2-6(16)17/h4-5,8-10H,2-3H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyUZCXQPDZBFSKOV-UHFFFAOYSA-N
MW470.28 g/mol
LogP-1.06
Rot. Bonds14

About 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid

1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid (PubChem CID 21131015) has the molecular formula C15H19O15P and a molecular weight of 470.28 g/mol. Its IUPAC name is 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid
PubChem CID21131015
Molecular FormulaC15H19O15P
Molecular Weight470.28 g/mol
Exact Mass470.05
IUPAC Name1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid
SMILESCP(=O)(C(C(=O)O)C(CC(=O)O)C(=O)O)C(C(=O)O)C(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C15H19O15P/c1-31(30,9(14(26)27)5(12(22)23)3-7(18)19)10(15(28)29)8(13(24)25)4(11(20)21)2-6(16)17/h4-5,8-10H,2-3H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyUZCXQPDZBFSKOV-UHFFFAOYSA-N
XLogP-1.06
TPSA278.17 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.28
LogP ≤ 5-1.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[methyl(1,2,3-tricarboxybutyl)phosphoryl]butane-1,2,3-tricarboxylic acid
CID 21131014
2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid
CID 21478294
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid
CID 21315531
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid
CID 162420625
3,3-bis(dimethylphosphoryl)propanoic acid
CID 155820609
2-(dimethoxymethyl)butanedioic acid
CID 139917524
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid (CID 21131015) is 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid is CP(=O)(C(C(=O)O)C(CC(=O)O)C(=O)O)C(C(=O)O)C(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid?
The InChIKey is UZCXQPDZBFSKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19O15P/c1-31(30,9(14(26)27)5(12(22)23)3-7(18)19)10(15(28)29)8(13(24)25)4(11(20)21)2-6(16)17/h4-5,8-10H,2-3H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid?
1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid has a molecular weight of 470.28 g/mol, XLogP of -1.06, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 21131015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).