tris(oct-1-enyl) phosphate

C24H45O4P — CID 54371726

IUPACtris(oct-1-enyl) phosphate
SMILESCCCCCCC=COP(=O)(OC=CCCCCCC)OC=CCCCCCC
InChIInChI=1S/C24H45O4P/c1-4-7-10-13-16-19-22-26-29(25,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h19-24H,4-18H2,1-3H3
InChIKeyUTRCHPITLNRWGO-UHFFFAOYSA-N
MW428.59 g/mol
LogP9.60
Rot. Bonds21

About tris(oct-1-enyl) phosphate

tris(oct-1-enyl) phosphate (PubChem CID 54371726) has the molecular formula C24H45O4P and a molecular weight of 428.59 g/mol. Its IUPAC name is tris(oct-1-enyl) phosphate.

Molecular Properties

Compound Nametris(oct-1-enyl) phosphate
PubChem CID54371726
Molecular FormulaC24H45O4P
Molecular Weight428.59 g/mol
Exact Mass428.31
IUPAC Nametris(oct-1-enyl) phosphate
SMILESCCCCCCC=COP(=O)(OC=CCCCCCC)OC=CCCCCCC
InChIInChI=1S/C24H45O4P/c1-4-7-10-13-16-19-22-26-29(25,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h19-24H,4-18H2,1-3H3
InChIKeyUTRCHPITLNRWGO-UHFFFAOYSA-N
XLogP9.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-1-diethoxyphosphoryloct-1-ene
CID 11032225
(Z)-1-dibutoxyphosphoryldec-1-ene
CID 134934042
Phosphonic acid, 7-octenyl-, diethyl ester
CID 10682001
Diethyl oct-1-en-1-ylphosphonate
CID 54302676
Dihydroxy-octadec-1-enoxy-sulfanylidene-lambda5-phosphane
CID 89978321
Hexadec-1-enyl dihydrogen phosphate
CID 53676700
Tetradec-1-enyl dihydrogen phosphate
CID 53855767
Bis(tetradec-1-enyl) hydrogen phosphate
CID 54474676
Bis(hexadec-1-enyl) hydrogen phosphate
CID 71439352
ethoxy-[(E)-oct-1-enyl]-oxophosphanium
CID 11298657
Deca-2,3-dienyl diethyl phosphate
CID 85823685
Diethyl pent-1-enyl phosphate
CID 134856171

Frequently Asked Questions

What is the IUPAC name of tris(oct-1-enyl) phosphate?
The IUPAC name of tris(oct-1-enyl) phosphate (CID 54371726) is tris(oct-1-enyl) phosphate.
What is the SMILES notation for tris(oct-1-enyl) phosphate?
The canonical SMILES for tris(oct-1-enyl) phosphate is CCCCCCC=COP(=O)(OC=CCCCCCC)OC=CCCCCCC.
What is the InChIKey of tris(oct-1-enyl) phosphate?
The InChIKey is UTRCHPITLNRWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45O4P/c1-4-7-10-13-16-19-22-26-29(25,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h19-24H,4-18H2,1-3H3.
What are the key properties of tris(oct-1-enyl) phosphate?
tris(oct-1-enyl) phosphate has a molecular weight of 428.59 g/mol, XLogP of 9.60, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(oct-1-enyl) phosphate is sourced from PubChem (CID 54371726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).