3-phosphonohexanedioic acid

C6H11O7P — CID 22117038

IUPAC3-phosphonohexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7P/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyUSCGWYMSHLESOC-UHFFFAOYSA-N
MW226.12 g/mol
LogP-0.13
Rot. Bonds6

About 3-phosphonohexanedioic acid

3-phosphonohexanedioic acid (PubChem CID 22117038) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is 3-phosphonohexanedioic acid.

Molecular Properties

Compound Name3-phosphonohexanedioic acid
PubChem CID22117038
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Name3-phosphonohexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7P/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyUSCGWYMSHLESOC-UHFFFAOYSA-N
XLogP-0.13
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
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-phosphonohexanedioic acid?
The IUPAC name of 3-phosphonohexanedioic acid (CID 22117038) is 3-phosphonohexanedioic acid.
What is the SMILES notation for 3-phosphonohexanedioic acid?
The canonical SMILES for 3-phosphonohexanedioic acid is O=C(O)CCC(CC(=O)O)P(=O)(O)O.
What is the InChIKey of 3-phosphonohexanedioic acid?
The InChIKey is USCGWYMSHLESOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7P/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13).
What are the key properties of 3-phosphonohexanedioic acid?
3-phosphonohexanedioic acid has a molecular weight of 226.12 g/mol, XLogP of -0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphonohexanedioic acid is sourced from PubChem (CID 22117038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).