1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane

C22H46O4 — CID 163506336

IUPAC1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane
SMILES[3H]CCCCCOCC(COCC)(COCCCCC[3H])COCCCCC[3H]
InChIInChI=1S/C22H46O4/c1-5-9-12-15-24-19-22(18-23-8-4,20-25-16-13-10-6-2)21-26-17-14-11-7-3/h5-21H2,1-4H3/i1T,2T,3T
InChIKeyVMCIQOHMTJMPPY-YLZNBVSGSA-N
MW380.63 g/mol
LogP5.63
Rot. Bonds24

About 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane

1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane (PubChem CID 163506336) has the molecular formula C22H46O4 and a molecular weight of 380.63 g/mol. Its IUPAC name is 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane.

Molecular Properties

Compound Name1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane
PubChem CID163506336
Molecular FormulaC22H46O4
Molecular Weight380.63 g/mol
Exact Mass380.36
IUPAC Name1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane
SMILES[3H]CCCCCOCC(COCC)(COCCCCC[3H])COCCCCC[3H]
InChIInChI=1S/C22H46O4/c1-5-9-12-15-24-19-22(18-23-8-4,20-25-16-13-10-6-2)21-26-17-14-11-7-3/h5-21H2,1-4H3/i1T,2T,3T
InChIKeyVMCIQOHMTJMPPY-YLZNBVSGSA-N
XLogP5.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.63
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-[[2-(ethoxymethyl)-3-(3-tritiopropoxy)-2-(3-tritiopropoxymethyl)propoxy]methyl]-3-(3-tritiopropoxy)-2-(3-tritiopropoxymethyl)propane
CID 163599128
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
1-ethoxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]propane
CID 123158943
6,6-bis(ethoxymethyl)undecane
CID 89106537
5-[2,2-bis(ethoxymethyl)-3-(5-trimethoxysilylpentoxy)propoxy]pentyl-trimethoxysilane;5-[2-(ethoxymethyl)-2-[[2-(ethoxymethyl)-3-(5-trimethoxysilylpentoxy)-2-(5-trimethoxysilylpentoxymethyl)propoxy]methyl]-3-(5-trimethoxysilylpentoxy)propoxy]pentyl-trimethoxysilane;3-[2-(ethoxymethyl)-2-[[2-(ethoxymethyl)-3-(3-trimethoxysilylpropoxy)-2-(3-trimethoxysilylpropoxymethyl)propoxy]methyl]-3-(3-trimethoxysilylpropoxy)propoxy]propyl-trimethoxysilane;5-[2-(ethoxymethyl)-3-(5-trimethoxysilylpentoxy)-2-[[3-(5-trimethoxysilylpentoxy)-2,2-bis(5-trimethoxysilylpentoxymethyl)propoxy]methyl]propoxy]pentyl-trimethoxysilane;3-[2-(ethoxymethyl)-3-(3-trimethoxysilylpropoxy)-2-[[3-(3-trimethoxysilylpropoxy)-2,2-bis(3-trimethoxysilylpropoxymethyl)propoxy]methyl]propoxy]propyl-trimethoxysilane
CID 158154375
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-(3-ethoxypropoxy)tetradecane
CID 91693148
[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
CID 23531591
1-dodecoxyhexadecane
CID 22256973
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane?
The IUPAC name of 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane (CID 163506336) is 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane.
What is the SMILES notation for 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane?
The canonical SMILES for 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane is [3H]CCCCCOCC(COCC)(COCCCCC[3H])COCCCCC[3H].
What is the InChIKey of 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane?
The InChIKey is VMCIQOHMTJMPPY-YLZNBVSGSA-N. The full InChI is InChI=1S/C22H46O4/c1-5-9-12-15-24-19-22(18-23-8-4,20-25-16-13-10-6-2)21-26-17-14-11-7-3/h5-21H2,1-4H3/i1T,2T,3T.
What are the key properties of 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane?
1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane has a molecular weight of 380.63 g/mol, XLogP of 5.63, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane is sourced from PubChem (CID 163506336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).