bis(2-methylpropyl) pentyl phosphate

C13H29O4P — CID 54560421

IUPACbis(2-methylpropyl) pentyl phosphate
SMILESCCCCCOP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C13H29O4P/c1-6-7-8-9-15-18(14,16-10-12(2)3)17-11-13(4)5/h12-13H,6-11H2,1-5H3
InChIKeyZQDRPUXYWNCXLZ-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.65
Rot. Bonds11

About bis(2-methylpropyl) pentyl phosphate

bis(2-methylpropyl) pentyl phosphate (PubChem CID 54560421) has the molecular formula C13H29O4P and a molecular weight of 280.34 g/mol. Its IUPAC name is bis(2-methylpropyl) pentyl phosphate.

Molecular Properties

Compound Namebis(2-methylpropyl) pentyl phosphate
PubChem CID54560421
Molecular FormulaC13H29O4P
Molecular Weight280.34 g/mol
Exact Mass280.18
IUPAC Namebis(2-methylpropyl) pentyl phosphate
SMILESCCCCCOP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C13H29O4P/c1-6-7-8-9-15-18(14,16-10-12(2)3)17-11-13(4)5/h12-13H,6-11H2,1-5H3
InChIKeyZQDRPUXYWNCXLZ-UHFFFAOYSA-N
XLogP4.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192
potassium tris-decyl phosphate
CID 21118666
diheptyl propyl phosphate
CID 22497721
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
CID 91716510

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) pentyl phosphate?
The IUPAC name of bis(2-methylpropyl) pentyl phosphate (CID 54560421) is bis(2-methylpropyl) pentyl phosphate.
What is the SMILES notation for bis(2-methylpropyl) pentyl phosphate?
The canonical SMILES for bis(2-methylpropyl) pentyl phosphate is CCCCCOP(=O)(OCC(C)C)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) pentyl phosphate?
The InChIKey is ZQDRPUXYWNCXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O4P/c1-6-7-8-9-15-18(14,16-10-12(2)3)17-11-13(4)5/h12-13H,6-11H2,1-5H3.
What are the key properties of bis(2-methylpropyl) pentyl phosphate?
bis(2-methylpropyl) pentyl phosphate has a molecular weight of 280.34 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) pentyl phosphate is sourced from PubChem (CID 54560421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).