(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate

C25H54O8P2 — CID 87867305

IUPAC(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
SMILESCCCCCOP(=O)(OCCCCC)OCC(C)(C)COP(=O)(OCCCCC)OCCCCC
InChIInChI=1S/C25H54O8P2/c1-7-11-15-19-28-34(26,29-20-16-12-8-2)32-23-25(5,6)24-33-35(27,30-21-17-13-9-3)31-22-18-14-10-4/h7-24H2,1-6H3
InChIKeyQTOOHXJCLVAXBQ-UHFFFAOYSA-N
MW544.65 g/mol
LogP9.09
Rot. Bonds26

About (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate

(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate (PubChem CID 87867305) has the molecular formula C25H54O8P2 and a molecular weight of 544.65 g/mol. Its IUPAC name is (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate.

Molecular Properties

Compound Name(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
PubChem CID87867305
Molecular FormulaC25H54O8P2
Molecular Weight544.65 g/mol
Exact Mass544.33
IUPAC Name(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
SMILESCCCCCOP(=O)(OCCCCC)OCC(C)(C)COP(=O)(OCCCCC)OCCCCC
InChIInChI=1S/C25H54O8P2/c1-7-11-15-19-28-34(26,29-20-16-12-8-2)32-23-25(5,6)24-33-35(27,30-21-17-13-9-3)31-22-18-14-10-4/h7-24H2,1-6H3
InChIKeyQTOOHXJCLVAXBQ-UHFFFAOYSA-N
XLogP9.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate
CID 518173
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569

Frequently Asked Questions

What is the IUPAC name of (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate?
The IUPAC name of (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate (CID 87867305) is (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate.
What is the SMILES notation for (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate?
The canonical SMILES for (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate is CCCCCOP(=O)(OCCCCC)OCC(C)(C)COP(=O)(OCCCCC)OCCCCC.
What is the InChIKey of (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate?
The InChIKey is QTOOHXJCLVAXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54O8P2/c1-7-11-15-19-28-34(26,29-20-16-12-8-2)32-23-25(5,6)24-33-35(27,30-21-17-13-9-3)31-22-18-14-10-4/h7-24H2,1-6H3.
What are the key properties of (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate?
(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate has a molecular weight of 544.65 g/mol, XLogP of 9.09, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate is sourced from PubChem (CID 87867305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).