octadecanoic acid;trioctyl phosphate

C42H87O6P — CID 87588558

IUPACoctadecanoic acid;trioctyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H51O4P.C18H36O2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-24H2,1-3H3;2-17H2,1H3,(H,19,20)
InChIKeyBSGFCCYTXLNIGN-UHFFFAOYSA-N
MW719.13 g/mol
LogP15.56
Rot. Bonds40

About octadecanoic acid;trioctyl phosphate

octadecanoic acid;trioctyl phosphate (PubChem CID 87588558) has the molecular formula C42H87O6P and a molecular weight of 719.13 g/mol. Its IUPAC name is octadecanoic acid;trioctyl phosphate.

Molecular Properties

Compound Nameoctadecanoic acid;trioctyl phosphate
PubChem CID87588558
Molecular FormulaC42H87O6P
Molecular Weight719.13 g/mol
Exact Mass718.62
IUPAC Nameoctadecanoic acid;trioctyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H51O4P.C18H36O2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-24H2,1-3H3;2-17H2,1H3,(H,19,20)
InChIKeyBSGFCCYTXLNIGN-UHFFFAOYSA-N
XLogP15.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.13
LogP ≤ 515.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
15-pentoxypentadecanoic acid
CID 89280169
octadecanoic acid;phosphoric acid
CID 160712069
hexadecanoic acid;propan-2-one
CID 87722461
decanoic acid;propan-2-one
CID 158596023
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;trioctyl phosphate?
The IUPAC name of octadecanoic acid;trioctyl phosphate (CID 87588558) is octadecanoic acid;trioctyl phosphate.
What is the SMILES notation for octadecanoic acid;trioctyl phosphate?
The canonical SMILES for octadecanoic acid;trioctyl phosphate is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of octadecanoic acid;trioctyl phosphate?
The InChIKey is BSGFCCYTXLNIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P.C18H36O2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-24H2,1-3H3;2-17H2,1H3,(H,19,20).
What are the key properties of octadecanoic acid;trioctyl phosphate?
octadecanoic acid;trioctyl phosphate has a molecular weight of 719.13 g/mol, XLogP of 15.56, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;trioctyl phosphate is sourced from PubChem (CID 87588558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).