(5-methyl-2-phosphonohexan-2-yl)phosphonic acid

C7H18O6P2 — CID 59346379

IUPAC(5-methyl-2-phosphonohexan-2-yl)phosphonic acid
SMILESCC(C)CCC(C)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H18O6P2/c1-6(2)4-5-7(3,14(8,9)10)15(11,12)13/h6H,4-5H2,1-3H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyNOEFCGKCPVTRHE-UHFFFAOYSA-N
MW260.16 g/mol
LogP1.49
Rot. Bonds5

About (5-methyl-2-phosphonohexan-2-yl)phosphonic acid

(5-methyl-2-phosphonohexan-2-yl)phosphonic acid (PubChem CID 59346379) has the molecular formula C7H18O6P2 and a molecular weight of 260.16 g/mol. Its IUPAC name is (5-methyl-2-phosphonohexan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(5-methyl-2-phosphonohexan-2-yl)phosphonic acid
PubChem CID59346379
Molecular FormulaC7H18O6P2
Molecular Weight260.16 g/mol
Exact Mass260.06
IUPAC Name(5-methyl-2-phosphonohexan-2-yl)phosphonic acid
SMILESCC(C)CCC(C)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H18O6P2/c1-6(2)4-5-7(3,14(8,9)10)15(11,12)13/h6H,4-5H2,1-3H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyNOEFCGKCPVTRHE-UHFFFAOYSA-N
XLogP1.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 51.49
H-Bond Donors ≤ 54
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 (5-methyl-2-phosphonohexan-2-yl)phosphonic acid?
The IUPAC name of (5-methyl-2-phosphonohexan-2-yl)phosphonic acid (CID 59346379) is (5-methyl-2-phosphonohexan-2-yl)phosphonic acid.
What is the SMILES notation for (5-methyl-2-phosphonohexan-2-yl)phosphonic acid?
The canonical SMILES for (5-methyl-2-phosphonohexan-2-yl)phosphonic acid is CC(C)CCC(C)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (5-methyl-2-phosphonohexan-2-yl)phosphonic acid?
The InChIKey is NOEFCGKCPVTRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18O6P2/c1-6(2)4-5-7(3,14(8,9)10)15(11,12)13/h6H,4-5H2,1-3H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of (5-methyl-2-phosphonohexan-2-yl)phosphonic acid?
(5-methyl-2-phosphonohexan-2-yl)phosphonic acid has a molecular weight of 260.16 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phosphonohexan-2-yl)phosphonic acid is sourced from PubChem (CID 59346379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).