tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite

C25H47O6P — CID 70500531

IUPACtris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite
SMILESCCCCCC1(C(OP(O)O)(C2(CCCCC)COC2)C2(CCCCC)COC2)COC1
InChIInChI=1S/C25H47O6P/c1-4-7-10-13-22(16-28-17-22)25(31-32(26)27,23(18-29-19-23)14-11-8-5-2)24(20-30-21-24)15-12-9-6-3/h26-27H,4-21H2,1-3H3
InChIKeyZKDZOFUMDXBQER-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.74
Rot. Bonds17

About tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite

tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite (PubChem CID 70500531) has the molecular formula C25H47O6P and a molecular weight of 474.62 g/mol. Its IUPAC name is tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite.

Molecular Properties

Compound Nametris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite
PubChem CID70500531
Molecular FormulaC25H47O6P
Molecular Weight474.62 g/mol
Exact Mass474.31
IUPAC Nametris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite
SMILESCCCCCC1(C(OP(O)O)(C2(CCCCC)COC2)C2(CCCCC)COC2)COC1
InChIInChI=1S/C25H47O6P/c1-4-7-10-13-22(16-28-17-22)25(31-32(26)27,23(18-29-19-23)14-11-8-5-2)24(20-30-21-24)15-12-9-6-3/h26-27H,4-21H2,1-3H3
InChIKeyZKDZOFUMDXBQER-UHFFFAOYSA-N
XLogP5.74
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite?
The IUPAC name of tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite (CID 70500531) is tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite.
What is the SMILES notation for tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite?
The canonical SMILES for tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite is CCCCCC1(C(OP(O)O)(C2(CCCCC)COC2)C2(CCCCC)COC2)COC1.
What is the InChIKey of tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite?
The InChIKey is ZKDZOFUMDXBQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47O6P/c1-4-7-10-13-22(16-28-17-22)25(31-32(26)27,23(18-29-19-23)14-11-8-5-2)24(20-30-21-24)15-12-9-6-3/h26-27H,4-21H2,1-3H3.
What are the key properties of tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite?
tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite has a molecular weight of 474.62 g/mol, XLogP of 5.74, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-pentyloxetan-3-yl)methyl dihydrogen phosphite is sourced from PubChem (CID 70500531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).