tris[3-(2-methylprop-1-enoxy)propyl] phosphate

C21H39O7P — CID 151388000

IUPACtris[3-(2-methylprop-1-enoxy)propyl] phosphate
SMILESCC(C)=COCCCOP(=O)(OCCCOC=C(C)C)OCCCOC=C(C)C
InChIInChI=1S/C21H39O7P/c1-19(2)16-23-10-7-13-26-29(22,27-14-8-11-24-17-20(3)4)28-15-9-12-25-18-21(5)6/h16-18H,7-15H2,1-6H3
InChIKeyOTVDDAKHWZHYHK-UHFFFAOYSA-N
MW434.51 g/mol
LogP6.14
Rot. Bonds18

About tris[3-(2-methylprop-1-enoxy)propyl] phosphate

tris[3-(2-methylprop-1-enoxy)propyl] phosphate (PubChem CID 151388000) has the molecular formula C21H39O7P and a molecular weight of 434.51 g/mol. Its IUPAC name is tris[3-(2-methylprop-1-enoxy)propyl] phosphate.

Molecular Properties

Compound Nametris[3-(2-methylprop-1-enoxy)propyl] phosphate
PubChem CID151388000
Molecular FormulaC21H39O7P
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Nametris[3-(2-methylprop-1-enoxy)propyl] phosphate
SMILESCC(C)=COCCCOP(=O)(OCCCOC=C(C)C)OCCCOC=C(C)C
InChIInChI=1S/C21H39O7P/c1-19(2)16-23-10-7-13-26-29(22,27-14-8-11-24-17-20(3)4)28-15-9-12-25-18-21(5)6/h16-18H,7-15H2,1-6H3
InChIKeyOTVDDAKHWZHYHK-UHFFFAOYSA-N
XLogP6.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(2-methylprop-1-enoxy)heptane
CID 22234809
trimethyl-[3-(2-methylprop-1-enoxy)propyl]azanium chloride
CID 172695546
2-(2-methylprop-1-enoxy)ethylphosphane
CID 151289257
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
2-(2-methylprop-1-enoxy)ethanesulfonic acid
CID 150211651
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid
CID 151352545
tris(3-pentadecoxypropyl) phosphate
CID 126525532

Frequently Asked Questions

What is the IUPAC name of tris[3-(2-methylprop-1-enoxy)propyl] phosphate?
The IUPAC name of tris[3-(2-methylprop-1-enoxy)propyl] phosphate (CID 151388000) is tris[3-(2-methylprop-1-enoxy)propyl] phosphate.
What is the SMILES notation for tris[3-(2-methylprop-1-enoxy)propyl] phosphate?
The canonical SMILES for tris[3-(2-methylprop-1-enoxy)propyl] phosphate is CC(C)=COCCCOP(=O)(OCCCOC=C(C)C)OCCCOC=C(C)C.
What is the InChIKey of tris[3-(2-methylprop-1-enoxy)propyl] phosphate?
The InChIKey is OTVDDAKHWZHYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O7P/c1-19(2)16-23-10-7-13-26-29(22,27-14-8-11-24-17-20(3)4)28-15-9-12-25-18-21(5)6/h16-18H,7-15H2,1-6H3.
What are the key properties of tris[3-(2-methylprop-1-enoxy)propyl] phosphate?
tris[3-(2-methylprop-1-enoxy)propyl] phosphate has a molecular weight of 434.51 g/mol, XLogP of 6.14, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(2-methylprop-1-enoxy)propyl] phosphate is sourced from PubChem (CID 151388000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).