tributoxy phosphate

C12H27O7P — CID 18706120

IUPACtributoxy phosphate
SMILESCCCCOOP(=O)(OOCCCC)OOCCCC
InChIInChI=1S/C12H27O7P/c1-4-7-10-14-17-20(13,18-15-11-8-5-2)19-16-12-9-6-3/h4-12H2,1-3H3
InChIKeyOIMSQJSIOCWEJU-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.34
Rot. Bonds15

About tributoxy phosphate

tributoxy phosphate (PubChem CID 18706120) has the molecular formula C12H27O7P and a molecular weight of 314.31 g/mol. Its IUPAC name is tributoxy phosphate.

Molecular Properties

Compound Nametributoxy phosphate
PubChem CID18706120
Molecular FormulaC12H27O7P
Molecular Weight314.31 g/mol
Exact Mass314.15
IUPAC Nametributoxy phosphate
SMILESCCCCOOP(=O)(OOCCCC)OOCCCC
InChIInChI=1S/C12H27O7P/c1-4-7-10-14-17-20(13,18-15-11-8-5-2)19-16-12-9-6-3/h4-12H2,1-3H3
InChIKeyOIMSQJSIOCWEJU-UHFFFAOYSA-N
XLogP4.34
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-butylperoxybutane
CID 159275797
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
CID 175712866
CID 175712866
tris(2-butoxyethyl) phosphate
CID 6540
1-butylperoxybutane;hydrate
CID 158567350
3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid
CID 172785150
bis(2-aminoethyl) butyl phosphate
CID 3023662
butoxy 2-(2-ethoxyethoxy)ethyl hydrogen phosphate
CID 122611661
1-butylperoxybutane;hydrogen peroxide
CID 162033267
bis(2-methylphenyl) nonoxy phosphate
CID 175883940

Frequently Asked Questions

What is the IUPAC name of tributoxy phosphate?
The IUPAC name of tributoxy phosphate (CID 18706120) is tributoxy phosphate.
What is the SMILES notation for tributoxy phosphate?
The canonical SMILES for tributoxy phosphate is CCCCOOP(=O)(OOCCCC)OOCCCC.
What is the InChIKey of tributoxy phosphate?
The InChIKey is OIMSQJSIOCWEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O7P/c1-4-7-10-14-17-20(13,18-15-11-8-5-2)19-16-12-9-6-3/h4-12H2,1-3H3.
What are the key properties of tributoxy phosphate?
tributoxy phosphate has a molecular weight of 314.31 g/mol, XLogP of 4.34, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributoxy phosphate is sourced from PubChem (CID 18706120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).