methane;trioctyl phosphate

C25H55O4P — CID 174464331

IUPACmethane;trioctyl phosphate
SMILESC.CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H51O4P.CH4/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;/h4-24H2,1-3H3;1H4
InChIKeyBFNRKETZGVKRCE-UHFFFAOYSA-N
MW450.69 g/mol
LogP9.86
Rot. Bonds24

About methane;trioctyl phosphate

methane;trioctyl phosphate (PubChem CID 174464331) has the molecular formula C25H55O4P and a molecular weight of 450.69 g/mol. Its IUPAC name is methane;trioctyl phosphate.

Molecular Properties

Compound Namemethane;trioctyl phosphate
PubChem CID174464331
Molecular FormulaC25H55O4P
Molecular Weight450.69 g/mol
Exact Mass450.38
IUPAC Namemethane;trioctyl phosphate
SMILESC.CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H51O4P.CH4/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;/h4-24H2,1-3H3;1H4
InChIKeyBFNRKETZGVKRCE-UHFFFAOYSA-N
XLogP9.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 59.86
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

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
azane;didodecyl ethyl phosphate
CID 170436215
tris(3-pentadecoxypropyl) phosphate
CID 126525532
bis(2-bromoethyl) undecyl phosphate
CID 54074292
2-hydroxyethyl ditridecyl phosphate
CID 86141691
decyl 2-hydroxyethyl propyl phosphate
CID 151935129

Frequently Asked Questions

What is the IUPAC name of methane;trioctyl phosphate?
The IUPAC name of methane;trioctyl phosphate (CID 174464331) is methane;trioctyl phosphate.
What is the SMILES notation for methane;trioctyl phosphate?
The canonical SMILES for methane;trioctyl phosphate is C.CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of methane;trioctyl phosphate?
The InChIKey is BFNRKETZGVKRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P.CH4/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;/h4-24H2,1-3H3;1H4.
What are the key properties of methane;trioctyl phosphate?
methane;trioctyl phosphate has a molecular weight of 450.69 g/mol, XLogP of 9.86, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;trioctyl phosphate is sourced from PubChem (CID 174464331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).