tributyl phosphate;hydrate

C12H29O5P — CID 71346929

IUPACtributyl phosphate;hydrate
SMILESCCCCOP(=O)(OCCCC)OCCCC.O
InChIInChI=1S/C12H27O4P.H2O/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;/h4-12H2,1-3H3;1H2
InChIKeyVUEAMLYHSPJNJB-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.72
Rot. Bonds12

About tributyl phosphate;hydrate

tributyl phosphate;hydrate (PubChem CID 71346929) has the molecular formula C12H29O5P and a molecular weight of 284.33 g/mol. Its IUPAC name is tributyl phosphate;hydrate.

Molecular Properties

Compound Nametributyl phosphate;hydrate
PubChem CID71346929
Molecular FormulaC12H29O5P
Molecular Weight284.33 g/mol
Exact Mass284.18
IUPAC Nametributyl phosphate;hydrate
SMILESCCCCOP(=O)(OCCCC)OCCCC.O
InChIInChI=1S/C12H27O4P.H2O/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;/h4-12H2,1-3H3;1H2
InChIKeyVUEAMLYHSPJNJB-UHFFFAOYSA-N
XLogP3.72
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.72
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
Tributyl Phosphate
CID 31357
Triisobutyl phosphate
CID 31355
Dibutyl hydrogen phosphite
CID 6327349
Dibutyl phosphate
CID 7881
Dibutyl butylphosphonate
CID 6539
Diphosphoric acid, tetrabutyl ester
CID 73861
Monobutyl phosphate
CID 15389
Phosphoric acid, monopentyl ester
CID 61572
Ethanol, 2-butoxy-, 1,1'-(hydrogen phosphate)
CID 84299
Tripropyl phosphate
CID 10546
Tripentyl phosphate
CID 75665

Frequently Asked Questions

What is the IUPAC name of tributyl phosphate;hydrate?
The IUPAC name of tributyl phosphate;hydrate (CID 71346929) is tributyl phosphate;hydrate.
What is the SMILES notation for tributyl phosphate;hydrate?
The canonical SMILES for tributyl phosphate;hydrate is CCCCOP(=O)(OCCCC)OCCCC.O.
What is the InChIKey of tributyl phosphate;hydrate?
The InChIKey is VUEAMLYHSPJNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P.H2O/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;/h4-12H2,1-3H3;1H2.
What are the key properties of tributyl phosphate;hydrate?
tributyl phosphate;hydrate has a molecular weight of 284.33 g/mol, XLogP of 3.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl phosphate;hydrate is sourced from PubChem (CID 71346929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).