3-phosphonohexanoate

C6H12O5P- — CID 23202234

IUPAC3-phosphonohexanoate
SMILESCCCC(CC(=O)[O-])P(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-2-3-5(4-6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H2,9,10,11)/p-1
InChIKeyIKIVDTMQAQLGHS-UHFFFAOYSA-M
MW195.13 g/mol
LogP-0.53
Rot. Bonds5

About 3-phosphonohexanoate

3-phosphonohexanoate (PubChem CID 23202234) has the molecular formula C6H12O5P- and a molecular weight of 195.13 g/mol. Its IUPAC name is 3-phosphonohexanoate.

Molecular Properties

Compound Name3-phosphonohexanoate
PubChem CID23202234
Molecular FormulaC6H12O5P-
Molecular Weight195.13 g/mol
Exact Mass195.04
IUPAC Name3-phosphonohexanoate
SMILESCCCC(CC(=O)[O-])P(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-2-3-5(4-6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H2,9,10,11)/p-1
InChIKeyIKIVDTMQAQLGHS-UHFFFAOYSA-M
XLogP-0.53
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phosphonohexanoate?
The IUPAC name of 3-phosphonohexanoate (CID 23202234) is 3-phosphonohexanoate.
What is the SMILES notation for 3-phosphonohexanoate?
The canonical SMILES for 3-phosphonohexanoate is CCCC(CC(=O)[O-])P(=O)(O)O.
What is the InChIKey of 3-phosphonohexanoate?
The InChIKey is IKIVDTMQAQLGHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13O5P/c1-2-3-5(4-6(7)8)12(9,10)11/h5H,2-4H2,1H3,(H,7,8)(H2,9,10,11)/p-1.
What are the key properties of 3-phosphonohexanoate?
3-phosphonohexanoate has a molecular weight of 195.13 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphonohexanoate is sourced from PubChem (CID 23202234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).