3-[butyl(hydroxy)phosphoryl]propanoic acid

C7H15O4P — CID 659905

IUPAC3-[butyl(hydroxy)phosphoryl]propanoic acid
SMILESCCCCP(=O)(O)CCC(=O)O
InChIInChI=1S/C7H15O4P/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)(H,10,11)
InChIKeyVMVJQPWCTCGIMT-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.53
Rot. Bonds6

About 3-[butyl(hydroxy)phosphoryl]propanoic acid

3-[butyl(hydroxy)phosphoryl]propanoic acid (PubChem CID 659905) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is 3-[butyl(hydroxy)phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[butyl(hydroxy)phosphoryl]propanoic acid
PubChem CID659905
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name3-[butyl(hydroxy)phosphoryl]propanoic acid
SMILESCCCCP(=O)(O)CCC(=O)O
InChIInChI=1S/C7H15O4P/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)(H,10,11)
InChIKeyVMVJQPWCTCGIMT-UHFFFAOYSA-N
XLogP1.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.53
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-[butyl(hydroxy)phosphoryl]propanoic acid?
The IUPAC name of 3-[butyl(hydroxy)phosphoryl]propanoic acid (CID 659905) is 3-[butyl(hydroxy)phosphoryl]propanoic acid.
What is the SMILES notation for 3-[butyl(hydroxy)phosphoryl]propanoic acid?
The canonical SMILES for 3-[butyl(hydroxy)phosphoryl]propanoic acid is CCCCP(=O)(O)CCC(=O)O.
What is the InChIKey of 3-[butyl(hydroxy)phosphoryl]propanoic acid?
The InChIKey is VMVJQPWCTCGIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-[butyl(hydroxy)phosphoryl]propanoic acid?
3-[butyl(hydroxy)phosphoryl]propanoic acid has a molecular weight of 194.17 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(hydroxy)phosphoryl]propanoic acid is sourced from PubChem (CID 659905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).