tributyl phosphate;trihydrochloride

C12H30Cl3O4P — CID 173157313

IUPACtributyl phosphate;trihydrochloride
SMILESCCCCOP(=O)(OCCCC)OCCCC.Cl.Cl.Cl
InChIInChI=1S/C12H27O4P.3ClH/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;;;/h4-12H2,1-3H3;3*1H
InChIKeyAYJYCPJLSMWCFR-UHFFFAOYSA-N
MW375.70 g/mol
LogP5.81
Rot. Bonds12

About tributyl phosphate;trihydrochloride

tributyl phosphate;trihydrochloride (PubChem CID 173157313) has the molecular formula C12H30Cl3O4P and a molecular weight of 375.70 g/mol. Its IUPAC name is tributyl phosphate;trihydrochloride.

Molecular Properties

Compound Nametributyl phosphate;trihydrochloride
PubChem CID173157313
Molecular FormulaC12H30Cl3O4P
Molecular Weight375.70 g/mol
Exact Mass374.09
IUPAC Nametributyl phosphate;trihydrochloride
SMILESCCCCOP(=O)(OCCCC)OCCCC.Cl.Cl.Cl
InChIInChI=1S/C12H27O4P.3ClH/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;;;/h4-12H2,1-3H3;3*1H
InChIKeyAYJYCPJLSMWCFR-UHFFFAOYSA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.70
LogP ≤ 55.81
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

terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
bis(2-aminoethyl) butyl phosphate
CID 3023662
diheptyl propyl phosphate
CID 22497721
alumane;trioctyl phosphate
CID 175071420
methane;trioctyl phosphate
CID 174464331
potassium tris-decyl phosphate
CID 21118666

Frequently Asked Questions

What is the IUPAC name of tributyl phosphate;trihydrochloride?
The IUPAC name of tributyl phosphate;trihydrochloride (CID 173157313) is tributyl phosphate;trihydrochloride.
What is the SMILES notation for tributyl phosphate;trihydrochloride?
The canonical SMILES for tributyl phosphate;trihydrochloride is CCCCOP(=O)(OCCCC)OCCCC.Cl.Cl.Cl.
What is the InChIKey of tributyl phosphate;trihydrochloride?
The InChIKey is AYJYCPJLSMWCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P.3ClH/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;;;/h4-12H2,1-3H3;3*1H.
What are the key properties of tributyl phosphate;trihydrochloride?
tributyl phosphate;trihydrochloride has a molecular weight of 375.70 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl phosphate;trihydrochloride is sourced from PubChem (CID 173157313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).