2-(phosphonomethyl)hexanedioic acid

C7H13O7P — CID 10933597

IUPAC2-(phosphonomethyl)hexanedioic acid
SMILESO=C(O)CCCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H13O7P/c8-6(9)3-1-2-5(7(10)11)4-15(12,13)14/h5H,1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeyDAPJWNDJASACPZ-UHFFFAOYSA-N
MW240.15 g/mol
LogP0.12
Rot. Bonds7

About 2-(phosphonomethyl)hexanedioic acid

2-(phosphonomethyl)hexanedioic acid (PubChem CID 10933597) has the molecular formula C7H13O7P and a molecular weight of 240.15 g/mol. Its IUPAC name is 2-(phosphonomethyl)hexanedioic acid.

Molecular Properties

Compound Name2-(phosphonomethyl)hexanedioic acid
PubChem CID10933597
Molecular FormulaC7H13O7P
Molecular Weight240.15 g/mol
Exact Mass240.04
IUPAC Name2-(phosphonomethyl)hexanedioic acid
SMILESO=C(O)CCCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H13O7P/c8-6(9)3-1-2-5(7(10)11)4-15(12,13)14/h5H,1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeyDAPJWNDJASACPZ-UHFFFAOYSA-N
XLogP0.12
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 50.12
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-(phosphonomethyl)hexanedioic acid?
The IUPAC name of 2-(phosphonomethyl)hexanedioic acid (CID 10933597) is 2-(phosphonomethyl)hexanedioic acid.
What is the SMILES notation for 2-(phosphonomethyl)hexanedioic acid?
The canonical SMILES for 2-(phosphonomethyl)hexanedioic acid is O=C(O)CCCC(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-(phosphonomethyl)hexanedioic acid?
The InChIKey is DAPJWNDJASACPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7P/c8-6(9)3-1-2-5(7(10)11)4-15(12,13)14/h5H,1-4H2,(H,8,9)(H,10,11)(H2,12,13,14).
What are the key properties of 2-(phosphonomethyl)hexanedioic acid?
2-(phosphonomethyl)hexanedioic acid has a molecular weight of 240.15 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phosphonomethyl)hexanedioic acid is sourced from PubChem (CID 10933597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).