ditert-butyl [(E)-octadec-9-enyl] phosphate

C26H53O4P — CID 87076842

IUPACditert-butyl [(E)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C26H53O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31(27,29-25(2,3)4)30-26(5,6)7/h15-16H,8-14,17-24H2,1-7H3/b16-15+
InChIKeyYCJKLLDANAQKLU-FOCLMDBBSA-N
MW460.68 g/mol
LogP9.78
Rot. Bonds19

About ditert-butyl [(E)-octadec-9-enyl] phosphate

ditert-butyl [(E)-octadec-9-enyl] phosphate (PubChem CID 87076842) has the molecular formula C26H53O4P and a molecular weight of 460.68 g/mol. Its IUPAC name is ditert-butyl [(E)-octadec-9-enyl] phosphate.

Molecular Properties

Compound Nameditert-butyl [(E)-octadec-9-enyl] phosphate
PubChem CID87076842
Molecular FormulaC26H53O4P
Molecular Weight460.68 g/mol
Exact Mass460.37
IUPAC Nameditert-butyl [(E)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C26H53O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31(27,29-25(2,3)4)30-26(5,6)7/h15-16H,8-14,17-24H2,1-7H3/b16-15+
InChIKeyYCJKLLDANAQKLU-FOCLMDBBSA-N
XLogP9.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl dec-9-enyl phosphate
CID 11405329
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate
CID 91180565
[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium
CID 175593727
(Z)-1-[ethenyl-[(Z)-octadec-9-enoxy]phosphoryl]oxyoctadec-9-ene
CID 10746277
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
potassium tris-decyl phosphate
CID 21118666
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
methane;trioctyl phosphate
CID 174464331

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(E)-octadec-9-enyl] phosphate?
The IUPAC name of ditert-butyl [(E)-octadec-9-enyl] phosphate (CID 87076842) is ditert-butyl [(E)-octadec-9-enyl] phosphate.
What is the SMILES notation for ditert-butyl [(E)-octadec-9-enyl] phosphate?
The canonical SMILES for ditert-butyl [(E)-octadec-9-enyl] phosphate is CCCCCCCC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ditert-butyl [(E)-octadec-9-enyl] phosphate?
The InChIKey is YCJKLLDANAQKLU-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H53O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31(27,29-25(2,3)4)30-26(5,6)7/h15-16H,8-14,17-24H2,1-7H3/b16-15+.
What are the key properties of ditert-butyl [(E)-octadec-9-enyl] phosphate?
ditert-butyl [(E)-octadec-9-enyl] phosphate has a molecular weight of 460.68 g/mol, XLogP of 9.78, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [(E)-octadec-9-enyl] phosphate is sourced from PubChem (CID 87076842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).