trioctan-3-yl phosphate

C24H51O4P — CID 22497520

IUPACtrioctan-3-yl phosphate
SMILESCCCCCC(CC)OP(=O)(OC(CC)CCCCC)OC(CC)CCCCC
InChIInChI=1S/C24H51O4P/c1-7-13-16-19-22(10-4)26-29(25,27-23(11-5)20-17-14-8-2)28-24(12-6)21-18-15-9-3/h22-24H,7-21H2,1-6H3
InChIKeyIPLYEZKKADASMG-UHFFFAOYSA-N
MW434.64 g/mol
LogP9.22
Rot. Bonds21

About trioctan-3-yl phosphate

trioctan-3-yl phosphate (PubChem CID 22497520) has the molecular formula C24H51O4P and a molecular weight of 434.64 g/mol. Its IUPAC name is trioctan-3-yl phosphate.

Molecular Properties

Compound Nametrioctan-3-yl phosphate
PubChem CID22497520
Molecular FormulaC24H51O4P
Molecular Weight434.64 g/mol
Exact Mass434.35
IUPAC Nametrioctan-3-yl phosphate
SMILESCCCCCC(CC)OP(=O)(OC(CC)CCCCC)OC(CC)CCCCC
InChIInChI=1S/C24H51O4P/c1-7-13-16-19-22(10-4)26-29(25,27-23(11-5)20-17-14-8-2)28-24(12-6)21-18-15-9-3/h22-24H,7-21H2,1-6H3
InChIKeyIPLYEZKKADASMG-UHFFFAOYSA-N
XLogP9.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 59.22
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

triheptatriacontan-19-yl phosphate
CID 87670645
trihexan-3-yl phosphate
CID 22497582
disodium;octan-3-yl phosphate
CID 87948378
copper;octan-3-yl dihydrogen phosphate
CID 174493101
3-[methoxy(methyl)phosphoryl]oxyoctane
CID 170850834
didecan-3-yl hydrogen phosphate
CID 22497654
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
[ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate
CID 175468613
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349

Frequently Asked Questions

What is the IUPAC name of trioctan-3-yl phosphate?
The IUPAC name of trioctan-3-yl phosphate (CID 22497520) is trioctan-3-yl phosphate.
What is the SMILES notation for trioctan-3-yl phosphate?
The canonical SMILES for trioctan-3-yl phosphate is CCCCCC(CC)OP(=O)(OC(CC)CCCCC)OC(CC)CCCCC.
What is the InChIKey of trioctan-3-yl phosphate?
The InChIKey is IPLYEZKKADASMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P/c1-7-13-16-19-22(10-4)26-29(25,27-23(11-5)20-17-14-8-2)28-24(12-6)21-18-15-9-3/h22-24H,7-21H2,1-6H3.
What are the key properties of trioctan-3-yl phosphate?
trioctan-3-yl phosphate has a molecular weight of 434.64 g/mol, XLogP of 9.22, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trioctan-3-yl phosphate is sourced from PubChem (CID 22497520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).