2-phosphonohexanoic acid

C6H13O5P — CID 21464973

IUPAC2-phosphonohexanoic acid
SMILESCCCCC(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-2-3-4-5(6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H2,9,10,11)
InChIKeyFVULCZHOZCZTGB-UHFFFAOYSA-N
MW196.14 g/mol
LogP0.81
Rot. Bonds5

About 2-phosphonohexanoic acid

2-phosphonohexanoic acid (PubChem CID 21464973) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is 2-phosphonohexanoic acid.

Molecular Properties

Compound Name2-phosphonohexanoic acid
PubChem CID21464973
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name2-phosphonohexanoic acid
SMILESCCCCC(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-2-3-4-5(6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H2,9,10,11)
InChIKeyFVULCZHOZCZTGB-UHFFFAOYSA-N
XLogP0.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 50.81
H-Bond Donors ≤ 53
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 2-phosphonohexanoic acid?
The IUPAC name of 2-phosphonohexanoic acid (CID 21464973) is 2-phosphonohexanoic acid.
What is the SMILES notation for 2-phosphonohexanoic acid?
The canonical SMILES for 2-phosphonohexanoic acid is CCCCC(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-phosphonohexanoic acid?
The InChIKey is FVULCZHOZCZTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-2-3-4-5(6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H2,9,10,11).
What are the key properties of 2-phosphonohexanoic acid?
2-phosphonohexanoic acid has a molecular weight of 196.14 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonohexanoic acid is sourced from PubChem (CID 21464973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).