tris(undec-10-enyl) phosphate

C33H63O4P — CID 20571531

IUPACtris(undec-10-enyl) phosphate
SMILESC=CCCCCCCCCCOP(=O)(OCCCCCCCCCC=C)OCCCCCCCCCC=C
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/h4-6H,1-3,7-33H2
InChIKeyWBNCQHVGIWAHMN-UHFFFAOYSA-N
MW554.84 g/mol
LogP12.06
Rot. Bonds33

About tris(undec-10-enyl) phosphate

tris(undec-10-enyl) phosphate (PubChem CID 20571531) has the molecular formula C33H63O4P and a molecular weight of 554.84 g/mol. Its IUPAC name is tris(undec-10-enyl) phosphate.

Molecular Properties

Compound Nametris(undec-10-enyl) phosphate
PubChem CID20571531
Molecular FormulaC33H63O4P
Molecular Weight554.84 g/mol
Exact Mass554.45
IUPAC Nametris(undec-10-enyl) phosphate
SMILESC=CCCCCCCCCCOP(=O)(OCCCCCCCCCC=C)OCCCCCCCCCC=C
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/h4-6H,1-3,7-33H2
InChIKeyWBNCQHVGIWAHMN-UHFFFAOYSA-N
XLogP12.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 512.06
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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Frequently Asked Questions

What is the IUPAC name of tris(undec-10-enyl) phosphate?
The IUPAC name of tris(undec-10-enyl) phosphate (CID 20571531) is tris(undec-10-enyl) phosphate.
What is the SMILES notation for tris(undec-10-enyl) phosphate?
The canonical SMILES for tris(undec-10-enyl) phosphate is C=CCCCCCCCCCOP(=O)(OCCCCCCCCCC=C)OCCCCCCCCCC=C.
What is the InChIKey of tris(undec-10-enyl) phosphate?
The InChIKey is WBNCQHVGIWAHMN-UHFFFAOYSA-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/h4-6H,1-3,7-33H2.
What are the key properties of tris(undec-10-enyl) phosphate?
tris(undec-10-enyl) phosphate has a molecular weight of 554.84 g/mol, XLogP of 12.06, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(undec-10-enyl) phosphate is sourced from PubChem (CID 20571531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).