[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate

C10H25O10P3 — CID 141159700

IUPAC[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
SMILESCC(C)CCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H25O10P3/c1-10(2)8-6-4-3-5-7-9-18-22(14,15)20-23(16,17)19-21(11,12)13/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)(H2,11,12,13)
InChIKeyUGMSYTKGCXQGLP-UHFFFAOYSA-N
MW398.22 g/mol
LogP3.33
Rot. Bonds13

About [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate

[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate (PubChem CID 141159700) has the molecular formula C10H25O10P3 and a molecular weight of 398.22 g/mol. Its IUPAC name is [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
PubChem CID141159700
Molecular FormulaC10H25O10P3
Molecular Weight398.22 g/mol
Exact Mass398.07
IUPAC Name[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
SMILESCC(C)CCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H25O10P3/c1-10(2)8-6-4-3-5-7-9-18-22(14,15)20-23(16,17)19-21(11,12)13/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)(H2,11,12,13)
InChIKeyUGMSYTKGCXQGLP-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'}

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Related Compounds

[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
8-methylnonyl diphosphono phosphate
CID 174558463
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate
CID 141288262
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528

Frequently Asked Questions

What is the IUPAC name of [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate (CID 141159700) is [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate is CC(C)CCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate?
The InChIKey is UGMSYTKGCXQGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25O10P3/c1-10(2)8-6-4-3-5-7-9-18-22(14,15)20-23(16,17)19-21(11,12)13/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)(H2,11,12,13).
What are the key properties of [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate?
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen 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 [hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 141159700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).