tris(hepta-1,6-diyn-4-yl) phosphate

C21H21O4P — CID 121482572

IUPACtris(hepta-1,6-diyn-4-yl) phosphate
SMILESC#CCC(CC#C)OP(=O)(OC(CC#C)CC#C)OC(CC#C)CC#C
InChIInChI=1S/C21H21O4P/c1-7-13-19(14-8-2)23-26(22,24-20(15-9-3)16-10-4)25-21(17-11-5)18-12-6/h1-6,19-21H,13-18H2
InChIKeyMUETZXUBIBHXEL-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.39
Rot. Bonds12

About tris(hepta-1,6-diyn-4-yl) phosphate

tris(hepta-1,6-diyn-4-yl) phosphate (PubChem CID 121482572) has the molecular formula C21H21O4P and a molecular weight of 368.37 g/mol. Its IUPAC name is tris(hepta-1,6-diyn-4-yl) phosphate.

Molecular Properties

Compound Nametris(hepta-1,6-diyn-4-yl) phosphate
PubChem CID121482572
Molecular FormulaC21H21O4P
Molecular Weight368.37 g/mol
Exact Mass368.12
IUPAC Nametris(hepta-1,6-diyn-4-yl) phosphate
SMILESC#CCC(CC#C)OP(=O)(OC(CC#C)CC#C)OC(CC#C)CC#C
InChIInChI=1S/C21H21O4P/c1-7-13-19(14-8-2)23-26(22,24-20(15-9-3)16-10-4)25-21(17-11-5)18-12-6/h1-6,19-21H,13-18H2
InChIKeyMUETZXUBIBHXEL-UHFFFAOYSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl bis(prop-2-ynyl) phosphate
CID 23470653
chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid
CID 88762023
trihexan-3-yl phosphate
CID 22497582
3-prop-2-ynylhex-5-ynyl dihydrogen phosphate
CID 121482602
(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
CID 175304100
triethyl(hepta-1,6-diyn-4-yloxy)silane
CID 102524422
1-aminopent-4-yn-2-yl acetate
CID 88882221
di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate
CID 22497722
triheptatriacontan-19-yl phosphate
CID 87670645
4-propoxyhex-1-yne
CID 173332850
3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne
CID 175831091
difluorophosphinic acid;1-[2-(2-hydroxyethoxy)ethoxy]pent-4-yn-2-ol
CID 175359209

Frequently Asked Questions

What is the IUPAC name of tris(hepta-1,6-diyn-4-yl) phosphate?
The IUPAC name of tris(hepta-1,6-diyn-4-yl) phosphate (CID 121482572) is tris(hepta-1,6-diyn-4-yl) phosphate.
What is the SMILES notation for tris(hepta-1,6-diyn-4-yl) phosphate?
The canonical SMILES for tris(hepta-1,6-diyn-4-yl) phosphate is C#CCC(CC#C)OP(=O)(OC(CC#C)CC#C)OC(CC#C)CC#C.
What is the InChIKey of tris(hepta-1,6-diyn-4-yl) phosphate?
The InChIKey is MUETZXUBIBHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P/c1-7-13-19(14-8-2)23-26(22,24-20(15-9-3)16-10-4)25-21(17-11-5)18-12-6/h1-6,19-21H,13-18H2.
What are the key properties of tris(hepta-1,6-diyn-4-yl) phosphate?
tris(hepta-1,6-diyn-4-yl) phosphate has a molecular weight of 368.37 g/mol, XLogP of 3.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hepta-1,6-diyn-4-yl) phosphate is sourced from PubChem (CID 121482572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).