4-methyl-2-phosphonooxypentanoic acid

C6H13O6P — CID 123780215

IUPAC4-methyl-2-phosphonooxypentanoic acid
SMILESCC(C)CC(OP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H13O6P/c1-4(2)3-5(6(7)8)12-13(9,10)11/h4-5H,3H2,1-2H3,(H,7,8)(H2,9,10,11)
InChIKeyQVLFPHGQEDQKHY-UHFFFAOYSA-N
MW212.14 g/mol
LogP0.60
Rot. Bonds5

About 4-methyl-2-phosphonooxypentanoic acid

4-methyl-2-phosphonooxypentanoic acid (PubChem CID 123780215) has the molecular formula C6H13O6P and a molecular weight of 212.14 g/mol. Its IUPAC name is 4-methyl-2-phosphonooxypentanoic acid.

Molecular Properties

Compound Name4-methyl-2-phosphonooxypentanoic acid
PubChem CID123780215
Molecular FormulaC6H13O6P
Molecular Weight212.14 g/mol
Exact Mass212.04
IUPAC Name4-methyl-2-phosphonooxypentanoic acid
SMILESCC(C)CC(OP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H13O6P/c1-4(2)3-5(6(7)8)12-13(9,10)11/h4-5H,3H2,1-2H3,(H,7,8)(H2,9,10,11)
InChIKeyQVLFPHGQEDQKHY-UHFFFAOYSA-N
XLogP0.60
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-phosphonooxypentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087
3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
CID 87534689
potassium;2,6-dimethylheptan-4-yl dihydrogen phosphate;hydride
CID 174996934
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
2-amino-3-phosphonooxybutanoic acid
CID 1016
dicalcium;hydride;2-phosphonooxypropanoic acid
CID 174241121
(2R)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid
CID 118199112
2-(2-bromopropanoyloxy)-4-methylpentanoic acid
CID 142615474
(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
CID 22803540
(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride
CID 53360483
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phosphonooxypentanoic acid?
The IUPAC name of 4-methyl-2-phosphonooxypentanoic acid (CID 123780215) is 4-methyl-2-phosphonooxypentanoic acid.
What is the SMILES notation for 4-methyl-2-phosphonooxypentanoic acid?
The canonical SMILES for 4-methyl-2-phosphonooxypentanoic acid is CC(C)CC(OP(=O)(O)O)C(=O)O.
What is the InChIKey of 4-methyl-2-phosphonooxypentanoic acid?
The InChIKey is QVLFPHGQEDQKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O6P/c1-4(2)3-5(6(7)8)12-13(9,10)11/h4-5H,3H2,1-2H3,(H,7,8)(H2,9,10,11).
What are the key properties of 4-methyl-2-phosphonooxypentanoic acid?
4-methyl-2-phosphonooxypentanoic acid has a molecular weight of 212.14 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phosphonooxypentanoic acid is sourced from PubChem (CID 123780215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).