3-dimethylphosphorylpentan-3-ylphosphonic acid

C7H18O4P2 — CID 151570472

IUPAC3-dimethylphosphorylpentan-3-ylphosphonic acid
SMILESCCC(CC)(P(C)(C)=O)P(=O)(O)O
InChIInChI=1S/C7H18O4P2/c1-5-7(6-2,12(3,4)8)13(9,10)11/h5-6H2,1-4H3,(H2,9,10,11)
InChIKeyQEILGHMHCSPUKA-UHFFFAOYSA-N
MW228.16 g/mol
LogP2.30
Rot. Bonds4

About 3-dimethylphosphorylpentan-3-ylphosphonic acid

3-dimethylphosphorylpentan-3-ylphosphonic acid (PubChem CID 151570472) has the molecular formula C7H18O4P2 and a molecular weight of 228.16 g/mol. Its IUPAC name is 3-dimethylphosphorylpentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-dimethylphosphorylpentan-3-ylphosphonic acid
PubChem CID151570472
Molecular FormulaC7H18O4P2
Molecular Weight228.16 g/mol
Exact Mass228.07
IUPAC Name3-dimethylphosphorylpentan-3-ylphosphonic acid
SMILESCCC(CC)(P(C)(C)=O)P(=O)(O)O
InChIInChI=1S/C7H18O4P2/c1-5-7(6-2,12(3,4)8)13(9,10)11/h5-6H2,1-4H3,(H2,9,10,11)
InChIKeyQEILGHMHCSPUKA-UHFFFAOYSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-dimethylphosphorylpentan-3-ylphosphonic 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

4-phosphonoheptan-4-ylphosphonic acid
CID 87800528
2,2-diphosphonobutane-1,1,1-tricarboxylic acid
CID 54125067
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
methyl(propyl)phosphinic acid
CID 10992780
(3-ethyl-2-methylpentan-3-yl)phosphonic acid
CID 71437145
ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid
CID 87115726
3-carbonochloridoylpentan-3-ylphosphonic acid
CID 22349208
2-hydroxy-2-phosphonobutanoic acid
CID 22117039
2,2-diethylbut-3-enyl dihydrogen phosphate
CID 141443174
butyl(methyl)phosphinic acid
CID 10909622
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445

Frequently Asked Questions

What is the IUPAC name of 3-dimethylphosphorylpentan-3-ylphosphonic acid?
The IUPAC name of 3-dimethylphosphorylpentan-3-ylphosphonic acid (CID 151570472) is 3-dimethylphosphorylpentan-3-ylphosphonic acid.
What is the SMILES notation for 3-dimethylphosphorylpentan-3-ylphosphonic acid?
The canonical SMILES for 3-dimethylphosphorylpentan-3-ylphosphonic acid is CCC(CC)(P(C)(C)=O)P(=O)(O)O.
What is the InChIKey of 3-dimethylphosphorylpentan-3-ylphosphonic acid?
The InChIKey is QEILGHMHCSPUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18O4P2/c1-5-7(6-2,12(3,4)8)13(9,10)11/h5-6H2,1-4H3,(H2,9,10,11).
What are the key properties of 3-dimethylphosphorylpentan-3-ylphosphonic acid?
3-dimethylphosphorylpentan-3-ylphosphonic acid has a molecular weight of 228.16 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylphosphorylpentan-3-ylphosphonic acid is sourced from PubChem (CID 151570472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).