3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid

C6H13O4P — CID 46216500

IUPAC3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid
SMILESCCP(=O)(O)CC(C)C(=O)O
InChIInChI=1S/C6H13O4P/c1-3-11(9,10)4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyAWAIWEBVXBRHGF-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.00
Rot. Bonds4

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

3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid (PubChem CID 46216500) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid
PubChem CID46216500
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid
SMILESCCP(=O)(O)CC(C)C(=O)O
InChIInChI=1S/C6H13O4P/c1-3-11(9,10)4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyAWAIWEBVXBRHGF-UHFFFAOYSA-N
XLogP1.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.00
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-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid (CID 46216500) is 3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid is CCP(=O)(O)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid?
The InChIKey is AWAIWEBVXBRHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-3-11(9,10)4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10).
What are the key properties of 3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid?
3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid has a molecular weight of 180.14 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(hydroxy)phosphoryl]-2-methylpropanoic acid is sourced from PubChem (CID 46216500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).