(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid

C6H17O9P3 — CID 130302814

IUPAC(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid
SMILESCCC(C(C)CP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17O9P3/c1-3-6(17(10,11)12,18(13,14)15)5(2)4-16(7,8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyFHIRKHDXOPYXSL-UHFFFAOYSA-N
MW326.12 g/mol
LogP0.26
Rot. Bonds6

About (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid

(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid (PubChem CID 130302814) has the molecular formula C6H17O9P3 and a molecular weight of 326.12 g/mol. Its IUPAC name is (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid
PubChem CID130302814
Molecular FormulaC6H17O9P3
Molecular Weight326.12 g/mol
Exact Mass326.01
IUPAC Name(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid
SMILESCCC(C(C)CP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17O9P3/c1-3-6(17(10,11)12,18(13,14)15)5(2)4-16(7,8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyFHIRKHDXOPYXSL-UHFFFAOYSA-N
XLogP0.26
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.12
LogP ≤ 50.26
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 (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid?
The IUPAC name of (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid (CID 130302814) is (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid.
What is the SMILES notation for (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid?
The canonical SMILES for (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid is CCC(C(C)CP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid?
The InChIKey is FHIRKHDXOPYXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17O9P3/c1-3-6(17(10,11)12,18(13,14)15)5(2)4-16(7,8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15).
What are the key properties of (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid?
(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid has a molecular weight of 326.12 g/mol, XLogP of 0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid is sourced from PubChem (CID 130302814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).