2-phosphonohexanedioic acid

C6H11O7P — CID 19107749

IUPAC2-phosphonohexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7P/c7-5(8)3-1-2-4(6(9)10)14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyZWOFDRDGZSZATH-UHFFFAOYSA-N
MW226.12 g/mol
LogP-0.13
Rot. Bonds6

About 2-phosphonohexanedioic acid

2-phosphonohexanedioic acid (PubChem CID 19107749) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is 2-phosphonohexanedioic acid.

Molecular Properties

Compound Name2-phosphonohexanedioic acid
PubChem CID19107749
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Name2-phosphonohexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7P/c7-5(8)3-1-2-4(6(9)10)14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyZWOFDRDGZSZATH-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 2-phosphonohexanedioic acid?
The IUPAC name of 2-phosphonohexanedioic acid (CID 19107749) is 2-phosphonohexanedioic acid.
What is the SMILES notation for 2-phosphonohexanedioic acid?
The canonical SMILES for 2-phosphonohexanedioic acid is O=C(O)CCCC(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-phosphonohexanedioic acid?
The InChIKey is ZWOFDRDGZSZATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7P/c7-5(8)3-1-2-4(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 2-phosphonohexanedioic acid?
2-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 2-phosphonohexanedioic acid is sourced from PubChem (CID 19107749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).