2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid

C7H13O6P — CID 87518727

IUPAC2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)P(C)(=O)O
InChIInChI=1S/C7H13O6P/c1-7(6(10)11,14(2,12)13)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyQENNRWCHWYPEKC-UHFFFAOYSA-N
MW224.15 g/mol
LogP0.59
Rot. Bonds5

About 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid

2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid (PubChem CID 87518727) has the molecular formula C7H13O6P and a molecular weight of 224.15 g/mol. Its IUPAC name is 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid.

Molecular Properties

Compound Name2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid
PubChem CID87518727
Molecular FormulaC7H13O6P
Molecular Weight224.15 g/mol
Exact Mass224.04
IUPAC Name2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)P(C)(=O)O
InChIInChI=1S/C7H13O6P/c1-7(6(10)11,14(2,12)13)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyQENNRWCHWYPEKC-UHFFFAOYSA-N
XLogP0.59
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107
4-amino-4-methylpentanoic acid
CID 158438218
5-amino-4-methyl-4-sulfanylpentanoic acid
CID 21447959
4,4,5-trimethylhex-5-enoic acid
CID 86130262
4,4-dimethylhexanoic acid
CID 12563914
(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid
CID 174926124
4-formyl-5-hydroxy-4-methylpentanoic acid
CID 123307328
2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium
CID 19357259
2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid
CID 87520057
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid?
The IUPAC name of 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid (CID 87518727) is 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid.
What is the SMILES notation for 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid?
The canonical SMILES for 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid is CC(CCC(=O)O)(C(=O)O)P(C)(=O)O.
What is the InChIKey of 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid?
The InChIKey is QENNRWCHWYPEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O6P/c1-7(6(10)11,14(2,12)13)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid?
2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid has a molecular weight of 224.15 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid is sourced from PubChem (CID 87518727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).