3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid

C7H15O4P — CID 46216502

IUPAC3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid
SMILESCC(CP(=O)(O)C(C)C)C(=O)O
InChIInChI=1S/C7H15O4P/c1-5(2)12(10,11)4-6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)(H,10,11)
InChIKeyMHFWBXCPTILFLV-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.39
Rot. Bonds4

About 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid

3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid (PubChem CID 46216502) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid
PubChem CID46216502
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid
SMILESCC(CP(=O)(O)C(C)C)C(=O)O
InChIInChI=1S/C7H15O4P/c1-5(2)12(10,11)4-6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)(H,10,11)
InChIKeyMHFWBXCPTILFLV-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid?
The IUPAC name of 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid (CID 46216502) is 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid?
The canonical SMILES for 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid is CC(CP(=O)(O)C(C)C)C(=O)O.
What is the InChIKey of 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid?
The InChIKey is MHFWBXCPTILFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-5(2)12(10,11)4-6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)(H,10,11).
What are the key properties of 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid?
3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid has a molecular weight of 194.17 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(propan-2-yl)phosphoryl]-2-methylpropanoic acid is sourced from PubChem (CID 46216502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).