(4-methyl-1,1-diphosphonoheptyl)phosphonic acid

C8H21O9P3 — CID 130302938

IUPAC(4-methyl-1,1-diphosphonoheptyl)phosphonic acid
SMILESCCCC(C)CCC(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H21O9P3/c1-3-4-7(2)5-6-8(18(9,10)11,19(12,13)14)20(15,16)17/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyUBTPTHRCTOASBU-UHFFFAOYSA-N
MW354.17 g/mol
LogP1.39
Rot. Bonds8

About (4-methyl-1,1-diphosphonoheptyl)phosphonic acid

(4-methyl-1,1-diphosphonoheptyl)phosphonic acid (PubChem CID 130302938) has the molecular formula C8H21O9P3 and a molecular weight of 354.17 g/mol. Its IUPAC name is (4-methyl-1,1-diphosphonoheptyl)phosphonic acid.

Molecular Properties

Compound Name(4-methyl-1,1-diphosphonoheptyl)phosphonic acid
PubChem CID130302938
Molecular FormulaC8H21O9P3
Molecular Weight354.17 g/mol
Exact Mass354.04
IUPAC Name(4-methyl-1,1-diphosphonoheptyl)phosphonic acid
SMILESCCCC(C)CCC(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H21O9P3/c1-3-4-7(2)5-6-8(18(9,10)11,19(12,13)14)20(15,16)17/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyUBTPTHRCTOASBU-UHFFFAOYSA-N
XLogP1.39
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.17
LogP ≤ 51.39
H-Bond Donors ≤ 56
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 (4-methyl-1,1-diphosphonoheptyl)phosphonic acid?
The IUPAC name of (4-methyl-1,1-diphosphonoheptyl)phosphonic acid (CID 130302938) is (4-methyl-1,1-diphosphonoheptyl)phosphonic acid.
What is the SMILES notation for (4-methyl-1,1-diphosphonoheptyl)phosphonic acid?
The canonical SMILES for (4-methyl-1,1-diphosphonoheptyl)phosphonic acid is CCCC(C)CCC(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-methyl-1,1-diphosphonoheptyl)phosphonic acid?
The InChIKey is UBTPTHRCTOASBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21O9P3/c1-3-4-7(2)5-6-8(18(9,10)11,19(12,13)14)20(15,16)17/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17).
What are the key properties of (4-methyl-1,1-diphosphonoheptyl)phosphonic acid?
(4-methyl-1,1-diphosphonoheptyl)phosphonic acid has a molecular weight of 354.17 g/mol, XLogP of 1.39, 8 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,1-diphosphonoheptyl)phosphonic acid is sourced from PubChem (CID 130302938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).