propane-1,2,3-triol;tributyl phosphate

C15H35O7P — CID 162064877

IUPACpropane-1,2,3-triol;tributyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCC.OCC(O)CO
InChIInChI=1S/C12H27O4P.C3H8O3/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;4-1-3(6)2-5/h4-12H2,1-3H3;3-6H,1-2H2
InChIKeyZAIFUVSJHQLJTM-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.88
Rot. Bonds14

About propane-1,2,3-triol;tributyl phosphate

propane-1,2,3-triol;tributyl phosphate (PubChem CID 162064877) has the molecular formula C15H35O7P and a molecular weight of 358.41 g/mol. Its IUPAC name is propane-1,2,3-triol;tributyl phosphate.

Molecular Properties

Compound Namepropane-1,2,3-triol;tributyl phosphate
PubChem CID162064877
Molecular FormulaC15H35O7P
Molecular Weight358.41 g/mol
Exact Mass358.21
IUPAC Namepropane-1,2,3-triol;tributyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCC.OCC(O)CO
InChIInChI=1S/C12H27O4P.C3H8O3/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;4-1-3(6)2-5/h4-12H2,1-3H3;3-6H,1-2H2
InChIKeyZAIFUVSJHQLJTM-UHFFFAOYSA-N
XLogP2.88
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
2-hydroxyethyl ditridecyl phosphate
CID 86141691
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
decyl 2-hydroxyethyl propyl phosphate
CID 151935129
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate
CID 87528865
bis(2-aminoethyl) butyl phosphate
CID 3023662

Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-triol;tributyl phosphate?
The IUPAC name of propane-1,2,3-triol;tributyl phosphate (CID 162064877) is propane-1,2,3-triol;tributyl phosphate.
What is the SMILES notation for propane-1,2,3-triol;tributyl phosphate?
The canonical SMILES for propane-1,2,3-triol;tributyl phosphate is CCCCOP(=O)(OCCCC)OCCCC.OCC(O)CO.
What is the InChIKey of propane-1,2,3-triol;tributyl phosphate?
The InChIKey is ZAIFUVSJHQLJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P.C3H8O3/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;4-1-3(6)2-5/h4-12H2,1-3H3;3-6H,1-2H2.
What are the key properties of propane-1,2,3-triol;tributyl phosphate?
propane-1,2,3-triol;tributyl phosphate has a molecular weight of 358.41 g/mol, XLogP of 2.88, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-triol;tributyl phosphate is sourced from PubChem (CID 162064877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).