tris[(E)-undec-1-enyl] phosphate

C33H63O4P — CID 88689408

IUPACtris[(E)-undec-1-enyl] phosphate
SMILESCCCCCCCCC/C=C/OP(=O)(O/C=C/CCCCCCCCC)O/C=C/CCCCCCCCC
InChIInChI=1S/C33H63O4P/c1-4-7-10-13-16-19-22-25-28-31-35-38(34,36-32-29-26-23-20-17-14-11-8-5-2)37-33-30-27-24-21-18-15-12-9-6-3/h28-33H,4-27H2,1-3H3/b31-28+,32-29+,33-30+
InChIKeyZRQFDLSBDDMOFT-MSMGOPBLSA-N
MW554.84 g/mol
LogP13.11
Rot. Bonds30

About tris[(E)-undec-1-enyl] phosphate

tris[(E)-undec-1-enyl] phosphate (PubChem CID 88689408) has the molecular formula C33H63O4P and a molecular weight of 554.84 g/mol. Its IUPAC name is tris[(E)-undec-1-enyl] phosphate.

Molecular Properties

Compound Nametris[(E)-undec-1-enyl] phosphate
PubChem CID88689408
Molecular FormulaC33H63O4P
Molecular Weight554.84 g/mol
Exact Mass554.45
IUPAC Nametris[(E)-undec-1-enyl] phosphate
SMILESCCCCCCCCC/C=C/OP(=O)(O/C=C/CCCCCCCCC)O/C=C/CCCCCCCCC
InChIInChI=1S/C33H63O4P/c1-4-7-10-13-16-19-22-25-28-31-35-38(34,36-32-29-26-23-20-17-14-11-8-5-2)37-33-30-27-24-21-18-15-12-9-6-3/h28-33H,4-27H2,1-3H3/b31-28+,32-29+,33-30+
InChIKeyZRQFDLSBDDMOFT-MSMGOPBLSA-N
XLogP13.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris(tetradec-1-enyl) phosphate
CID 139967616
tris[(E)-hex-1-enyl] phosphate
CID 141190497
tris[(1E,3E)-octadeca-1,3-dienyl] phosphate
CID 129138291
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
CID 88647688
3-chloropropyl hydroxy octadec-1-enyl phosphate
CID 173400912
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride
CID 173400911
[(E)-hex-1-enyl] dihydrogen phosphate
CID 19800837
1-triacont-1-enoxytriacont-1-ene
CID 173373575

Frequently Asked Questions

What is the IUPAC name of tris[(E)-undec-1-enyl] phosphate?
The IUPAC name of tris[(E)-undec-1-enyl] phosphate (CID 88689408) is tris[(E)-undec-1-enyl] phosphate.
What is the SMILES notation for tris[(E)-undec-1-enyl] phosphate?
The canonical SMILES for tris[(E)-undec-1-enyl] phosphate is CCCCCCCCC/C=C/OP(=O)(O/C=C/CCCCCCCCC)O/C=C/CCCCCCCCC.
What is the InChIKey of tris[(E)-undec-1-enyl] phosphate?
The InChIKey is ZRQFDLSBDDMOFT-MSMGOPBLSA-N. The full InChI is InChI=1S/C33H63O4P/c1-4-7-10-13-16-19-22-25-28-31-35-38(34,36-32-29-26-23-20-17-14-11-8-5-2)37-33-30-27-24-21-18-15-12-9-6-3/h28-33H,4-27H2,1-3H3/b31-28+,32-29+,33-30+.
What are the key properties of tris[(E)-undec-1-enyl] phosphate?
tris[(E)-undec-1-enyl] phosphate has a molecular weight of 554.84 g/mol, XLogP of 13.11, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(E)-undec-1-enyl] phosphate is sourced from PubChem (CID 88689408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).