2-methylpropylphosphonic acid

C4H11O3P — CID 5149409

IUPAC2-methylpropylphosphonic acid
SMILESCC(C)CP(=O)(O)O
InChIInChI=1S/C4H11O3P/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyHAEFDDOAYBQRGK-UHFFFAOYSA-N
MW138.10 g/mol
LogP0.82
Rot. Bonds2

About 2-methylpropylphosphonic acid

2-methylpropylphosphonic acid (PubChem CID 5149409) has the molecular formula C4H11O3P and a molecular weight of 138.10 g/mol. Its IUPAC name is 2-methylpropylphosphonic acid.

Molecular Properties

Compound Name2-methylpropylphosphonic acid
PubChem CID5149409
Molecular FormulaC4H11O3P
Molecular Weight138.10 g/mol
Exact Mass138.04
IUPAC Name2-methylpropylphosphonic acid
SMILESCC(C)CP(=O)(O)O
InChIInChI=1S/C4H11O3P/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyHAEFDDOAYBQRGK-UHFFFAOYSA-N
XLogP0.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropylphosphonic acid?
The IUPAC name of 2-methylpropylphosphonic acid (CID 5149409) is 2-methylpropylphosphonic acid.
What is the SMILES notation for 2-methylpropylphosphonic acid?
The canonical SMILES for 2-methylpropylphosphonic acid is CC(C)CP(=O)(O)O.
What is the InChIKey of 2-methylpropylphosphonic acid?
The InChIKey is HAEFDDOAYBQRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O3P/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7).
What are the key properties of 2-methylpropylphosphonic acid?
2-methylpropylphosphonic acid has a molecular weight of 138.10 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropylphosphonic acid is sourced from PubChem (CID 5149409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).