tributan-2-yl phosphate

C12H27O4P — CID 11482502

IUPACtributan-2-yl phosphate
SMILESCCC(C)OP(=O)(OC(C)CC)OC(C)CC
InChIInChI=1S/C12H27O4P/c1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3/h10-12H,7-9H2,1-6H3
InChIKeyZUOKGVSVSVEDQU-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.54
Rot. Bonds9

About tributan-2-yl phosphate

tributan-2-yl phosphate (PubChem CID 11482502) has the molecular formula C12H27O4P and a molecular weight of 266.32 g/mol. Its IUPAC name is tributan-2-yl phosphate.

Molecular Properties

Compound Nametributan-2-yl phosphate
PubChem CID11482502
Molecular FormulaC12H27O4P
Molecular Weight266.32 g/mol
Exact Mass266.16
IUPAC Nametributan-2-yl phosphate
SMILESCCC(C)OP(=O)(OC(C)CC)OC(C)CC
InChIInChI=1S/C12H27O4P/c1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3/h10-12H,7-9H2,1-6H3
InChIKeyZUOKGVSVSVEDQU-UHFFFAOYSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributan-2-yl phosphate?
The IUPAC name of tributan-2-yl phosphate (CID 11482502) is tributan-2-yl phosphate.
What is the SMILES notation for tributan-2-yl phosphate?
The canonical SMILES for tributan-2-yl phosphate is CCC(C)OP(=O)(OC(C)CC)OC(C)CC.
What is the InChIKey of tributan-2-yl phosphate?
The InChIKey is ZUOKGVSVSVEDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P/c1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3/h10-12H,7-9H2,1-6H3.
What are the key properties of tributan-2-yl phosphate?
tributan-2-yl phosphate has a molecular weight of 266.32 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributan-2-yl phosphate is sourced from PubChem (CID 11482502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).