Tributyl Phosphate

C12H27O4P — CID 31357

IUPACtributyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKeySTCOOQWBFONSKY-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.90
Rot. Bonds12

About Tributyl Phosphate

Tributyl Phosphate (PubChem CID 31357) has the molecular formula C12H27O4P and a molecular weight of 266.31 g/mol. Its IUPAC name is tributyl phosphate.

Molecular Properties

Compound NameTributyl Phosphate
PubChem CID31357
Molecular FormulaC12H27O4P
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Nametributyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKeySTCOOQWBFONSKY-UHFFFAOYSA-N
XLogP2.90
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity175

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.90
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

Tetraethyl Pyrophosphate
CID 7873
Triisobutyl phosphate
CID 31355
Dibutyl hydrogen phosphite
CID 6327349
Dibutyl phosphate
CID 7881
Dibutyl butylphosphonate
CID 6539
Tributyl phosphite
CID 7623
Diphosphoric acid, tetrabutyl ester
CID 73861
Monobutyl phosphate
CID 15389
Tetraethyl methylenediphosphonate
CID 15455
Tripentyl phosphate
CID 75665
Triisopropyl phosphate
CID 68188
Phosphoric acid, dipentyl ester
CID 76589

Frequently Asked Questions

What is the IUPAC name of Tributyl Phosphate?
The IUPAC name of Tributyl Phosphate (CID 31357) is tributyl phosphate.
What is the SMILES notation for Tributyl Phosphate?
The canonical SMILES for Tributyl Phosphate is CCCCOP(=O)(OCCCC)OCCCC.
What is the InChIKey of Tributyl Phosphate?
The InChIKey is STCOOQWBFONSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3.
What are the key properties of Tributyl Phosphate?
Tributyl Phosphate has a molecular weight of 266.31 g/mol, XLogP of 2.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tributyl Phosphate is sourced from PubChem (CID 31357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).