8-methylnonyl diphosphono phosphate

C10H25O10P3 — CID 174558463

IUPAC8-methylnonyl diphosphono phosphate
SMILESCC(C)CCCCCCCOP(=O)(OP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C10H25O10P3/c1-10(2)8-6-4-3-5-7-9-18-23(17,19-21(11,12)13)20-22(14,15)16/h10H,3-9H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyUKPKKRJEVQENQG-UHFFFAOYSA-N
MW398.22 g/mol
LogP3.33
Rot. Bonds13

About 8-methylnonyl diphosphono phosphate

8-methylnonyl diphosphono phosphate (PubChem CID 174558463) has the molecular formula C10H25O10P3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 8-methylnonyl diphosphono phosphate.

Molecular Properties

Compound Name8-methylnonyl diphosphono phosphate
PubChem CID174558463
Molecular FormulaC10H25O10P3
Molecular Weight398.22 g/mol
Exact Mass398.07
IUPAC Name8-methylnonyl diphosphono phosphate
SMILESCC(C)CCCCCCCOP(=O)(OP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C10H25O10P3/c1-10(2)8-6-4-3-5-7-9-18-23(17,19-21(11,12)13)20-22(14,15)16/h10H,3-9H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyUKPKKRJEVQENQG-UHFFFAOYSA-N
XLogP3.33
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-methylnonyl diphosphono phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate
CID 141288262
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
dihexyl phosphono phosphate
CID 87086295
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl diphosphono phosphate?
The IUPAC name of 8-methylnonyl diphosphono phosphate (CID 174558463) is 8-methylnonyl diphosphono phosphate.
What is the SMILES notation for 8-methylnonyl diphosphono phosphate?
The canonical SMILES for 8-methylnonyl diphosphono phosphate is CC(C)CCCCCCCOP(=O)(OP(=O)(O)O)OP(=O)(O)O.
What is the InChIKey of 8-methylnonyl diphosphono phosphate?
The InChIKey is UKPKKRJEVQENQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25O10P3/c1-10(2)8-6-4-3-5-7-9-18-23(17,19-21(11,12)13)20-22(14,15)16/h10H,3-9H2,1-2H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of 8-methylnonyl diphosphono phosphate?
8-methylnonyl diphosphono phosphate has a molecular weight of 398.22 g/mol, XLogP of 3.33, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl diphosphono phosphate is sourced from PubChem (CID 174558463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).