tris(1-hydroxybutyl) phosphate

C12H27O7P — CID 88625136

IUPACtris(1-hydroxybutyl) phosphate
SMILESCCCC(O)OP(=O)(OC(O)CCC)OC(O)CCC
InChIInChI=1S/C12H27O7P/c1-4-7-10(13)17-20(16,18-11(14)8-5-2)19-12(15)9-6-3/h10-15H,4-9H2,1-3H3
InChIKeyIQPXWRFDEQWHAF-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.50
Rot. Bonds12

About tris(1-hydroxybutyl) phosphate

tris(1-hydroxybutyl) phosphate (PubChem CID 88625136) has the molecular formula C12H27O7P and a molecular weight of 314.32 g/mol. Its IUPAC name is tris(1-hydroxybutyl) phosphate.

Molecular Properties

Compound Nametris(1-hydroxybutyl) phosphate
PubChem CID88625136
Molecular FormulaC12H27O7P
Molecular Weight314.32 g/mol
Exact Mass314.15
IUPAC Nametris(1-hydroxybutyl) phosphate
SMILESCCCC(O)OP(=O)(OC(O)CCC)OC(O)CCC
InChIInChI=1S/C12H27O7P/c1-4-7-10(13)17-20(16,18-11(14)8-5-2)19-12(15)9-6-3/h10-15H,4-9H2,1-3H3
InChIKeyIQPXWRFDEQWHAF-UHFFFAOYSA-N
XLogP2.50
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[ethoxy(ethyl)phosphoryl]oxybutan-1-ol
CID 175439157
trihexan-3-yl phosphate
CID 22497582
ethane;bis(1-methoxybutan-1-ol)
CID 144737274
tributan-2-yl phosphate
CID 11482502
diheptan-4-yl hydrogen phosphate
CID 22497552
heptan-4-yl dihydrogen phosphate
CID 18763997
tris(3-methoxyheptan-4-yl) phosphate
CID 154210175
1-hydroxybutoxymethanethioic S-acid
CID 156637313
triheptatriacontan-19-yl phosphate
CID 87670645
bis(1-hydroxybutyl) hexanedioate
CID 88811322
trioctan-3-yl phosphate
CID 22497520
butan-2-yl dipropan-2-yl phosphate
CID 71379379

Frequently Asked Questions

What is the IUPAC name of tris(1-hydroxybutyl) phosphate?
The IUPAC name of tris(1-hydroxybutyl) phosphate (CID 88625136) is tris(1-hydroxybutyl) phosphate.
What is the SMILES notation for tris(1-hydroxybutyl) phosphate?
The canonical SMILES for tris(1-hydroxybutyl) phosphate is CCCC(O)OP(=O)(OC(O)CCC)OC(O)CCC.
What is the InChIKey of tris(1-hydroxybutyl) phosphate?
The InChIKey is IQPXWRFDEQWHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O7P/c1-4-7-10(13)17-20(16,18-11(14)8-5-2)19-12(15)9-6-3/h10-15H,4-9H2,1-3H3.
What are the key properties of tris(1-hydroxybutyl) phosphate?
tris(1-hydroxybutyl) phosphate has a molecular weight of 314.32 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxybutyl) phosphate is sourced from PubChem (CID 88625136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).