tris(but-1-enyl) phosphate

C12H21O4P — CID 54213486

IUPACtris(but-1-enyl) phosphate
SMILESCCC=COP(=O)(OC=CCC)OC=CCC
InChIInChI=1S/C12H21O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h7-12H,4-6H2,1-3H3
InChIKeyPXNXLKKHMPPOCA-UHFFFAOYSA-N
MW260.27 g/mol
LogP4.92
Rot. Bonds9

About tris(but-1-enyl) phosphate

tris(but-1-enyl) phosphate (PubChem CID 54213486) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is tris(but-1-enyl) phosphate.

Molecular Properties

Compound Nametris(but-1-enyl) phosphate
PubChem CID54213486
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Nametris(but-1-enyl) phosphate
SMILESCCC=COP(=O)(OC=CCC)OC=CCC
InChIInChI=1S/C12H21O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h7-12H,4-6H2,1-3H3
InChIKeyPXNXLKKHMPPOCA-UHFFFAOYSA-N
XLogP4.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-butenylphosphonate
CID 10997850
Phosphoric acid, dimethyl 1-propenyl ester
CID 5370203
(4-Pentenyl)phosphonic acid diethyl ester
CID 13462469
[Ethoxy(prop-2-enoxy)phosphoryl] ethyl prop-2-enyl phosphate
CID 14086645
[Prop-2-enoxy(propoxy)phosphoryl] prop-2-enyl propyl phosphate
CID 14086646
Diethoxyphosphoryl ethyl prop-2-enyl phosphate
CID 14086656
Dipropoxyphosphoryl prop-2-enyl propyl phosphate
CID 14086657
But-3-enyl diethyl phosphite
CID 15668370
Propenyl dimethyl phosphate
CID 573602
4,4-Bis(diethoxyphosphoryl)but-1-ene
CID 11067413
2-Diethoxyphosphorylbut-1-ene
CID 11844799
(E)-1-diethoxyphosphorylbut-1-ene
CID 12530541

Frequently Asked Questions

What is the IUPAC name of tris(but-1-enyl) phosphate?
The IUPAC name of tris(but-1-enyl) phosphate (CID 54213486) is tris(but-1-enyl) phosphate.
What is the SMILES notation for tris(but-1-enyl) phosphate?
The canonical SMILES for tris(but-1-enyl) phosphate is CCC=COP(=O)(OC=CCC)OC=CCC.
What is the InChIKey of tris(but-1-enyl) phosphate?
The InChIKey is PXNXLKKHMPPOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h7-12H,4-6H2,1-3H3.
What are the key properties of tris(but-1-enyl) phosphate?
tris(but-1-enyl) phosphate has a molecular weight of 260.27 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(but-1-enyl) phosphate is sourced from PubChem (CID 54213486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).