alumane;trioctyl phosphate

C24H54AlO4P — CID 175071420

IUPACalumane;trioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC.[AlH3]
InChIInChI=1S/C24H51O4P.Al.3H/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;;;;
InChIKeyJGRCOAPGNSEYLY-UHFFFAOYSA-N
MW464.65 g/mol
LogP8.04
Rot. Bonds24

About alumane;trioctyl phosphate

alumane;trioctyl phosphate (PubChem CID 175071420) has the molecular formula C24H54AlO4P and a molecular weight of 464.65 g/mol. Its IUPAC name is alumane;trioctyl phosphate.

Molecular Properties

Compound Namealumane;trioctyl phosphate
PubChem CID175071420
Molecular FormulaC24H54AlO4P
Molecular Weight464.65 g/mol
Exact Mass464.36
IUPAC Namealumane;trioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC.[AlH3]
InChIInChI=1S/C24H51O4P.Al.3H/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;;;;
InChIKeyJGRCOAPGNSEYLY-UHFFFAOYSA-N
XLogP8.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 58.04
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
methane;trioctyl phosphate
CID 174464331
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 alumane;trioctyl phosphate?
The IUPAC name of alumane;trioctyl phosphate (CID 175071420) is alumane;trioctyl phosphate.
What is the SMILES notation for alumane;trioctyl phosphate?
The canonical SMILES for alumane;trioctyl phosphate is CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC.[AlH3].
What is the InChIKey of alumane;trioctyl phosphate?
The InChIKey is JGRCOAPGNSEYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P.Al.3H/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;;;;.
What are the key properties of alumane;trioctyl phosphate?
alumane;trioctyl phosphate has a molecular weight of 464.65 g/mol, XLogP of 8.04, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;trioctyl phosphate is sourced from PubChem (CID 175071420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).