4-phosphonoheptan-4-ylphosphonic acid

C7H18O6P2 — CID 87800528

IUPAC4-phosphonoheptan-4-ylphosphonic acid
SMILESCCCC(CCC)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H18O6P2/c1-3-5-7(6-4-2,14(8,9)10)15(11,12)13/h3-6H2,1-2H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyRRYSPTDAFGTDQU-UHFFFAOYSA-N
MW260.16 g/mol
LogP1.64
Rot. Bonds6

About 4-phosphonoheptan-4-ylphosphonic acid

4-phosphonoheptan-4-ylphosphonic acid (PubChem CID 87800528) has the molecular formula C7H18O6P2 and a molecular weight of 260.16 g/mol. Its IUPAC name is 4-phosphonoheptan-4-ylphosphonic acid.

Molecular Properties

Compound Name4-phosphonoheptan-4-ylphosphonic acid
PubChem CID87800528
Molecular FormulaC7H18O6P2
Molecular Weight260.16 g/mol
Exact Mass260.06
IUPAC Name4-phosphonoheptan-4-ylphosphonic acid
SMILESCCCC(CCC)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H18O6P2/c1-3-5-7(6-4-2,14(8,9)10)15(11,12)13/h3-6H2,1-2H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyRRYSPTDAFGTDQU-UHFFFAOYSA-N
XLogP1.64
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-propylnonan-5-ylphosphonic acid
CID 19438491
3-dimethylphosphorylpentan-3-ylphosphonic acid
CID 151570472
[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid
CID 87156096
2-tert-butyl-2-phosphonopentanoic acid
CID 151801076
2,2-diphosphonobutane-1,1,1-tricarboxylic acid
CID 54125067
1,4,8-triphosphonooctan-4-ylphosphonic acid
CID 130302868
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
[1-amino-2-(hydroxymethyl)-1-oxopentan-2-yl]phosphonic acid
CID 88816768
1,1-difluorohexylphosphonic acid
CID 87256620
2-phosphonononan-2-ylphosphonic acid
CID 141214497
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
8-methylpentadecan-8-ylphosphonic acid
CID 134232288

Frequently Asked Questions

What is the IUPAC name of 4-phosphonoheptan-4-ylphosphonic acid?
The IUPAC name of 4-phosphonoheptan-4-ylphosphonic acid (CID 87800528) is 4-phosphonoheptan-4-ylphosphonic acid.
What is the SMILES notation for 4-phosphonoheptan-4-ylphosphonic acid?
The canonical SMILES for 4-phosphonoheptan-4-ylphosphonic acid is CCCC(CCC)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 4-phosphonoheptan-4-ylphosphonic acid?
The InChIKey is RRYSPTDAFGTDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18O6P2/c1-3-5-7(6-4-2,14(8,9)10)15(11,12)13/h3-6H2,1-2H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of 4-phosphonoheptan-4-ylphosphonic acid?
4-phosphonoheptan-4-ylphosphonic acid has a molecular weight of 260.16 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phosphonoheptan-4-ylphosphonic acid is sourced from PubChem (CID 87800528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).