1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane

C21H44O6 — CID 118966877

IUPAC1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane
SMILES[3H]CCCOCCOCC(COCCOCCCC)COCCOCCCC
InChIInChI=1S/C21H44O6/c1-4-7-10-23-13-16-26-19-21(18-25-15-12-22-9-6-3)20-27-17-14-24-11-8-5-2/h21H,4-20H2,1-3H3/i3T
InChIKeyUCKMWCOKXDBZAP-WJULDGBESA-N
MW394.59 g/mol
LogP3.71
Rot. Bonds24

About 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane

1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane (PubChem CID 118966877) has the molecular formula C21H44O6 and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane
PubChem CID118966877
Molecular FormulaC21H44O6
Molecular Weight394.59 g/mol
Exact Mass394.32
IUPAC Name1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane
SMILES[3H]CCCOCCOCC(COCCOCCCC)COCCOCCCC
InChIInChI=1S/C21H44O6/c1-4-7-10-23-13-16-26-19-21(18-25-15-12-22-9-6-3)20-27-17-14-24-11-8-5-2/h21H,4-20H2,1-3H3/i3T
InChIKeyUCKMWCOKXDBZAP-WJULDGBESA-N
XLogP3.71
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxymethyl]butane
CID 104561219
ethane;1-(2-propoxyethoxy)butane
CID 164535746
2-[2-(2-butoxyethoxy)ethoxy]ethane-1,1-diamine
CID 22901827
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
1-(2-butoxyethoxy)propan-2-amine
CID 43127528
10-(butoxymethyl)henicosane
CID 87840055
(2R)-1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-2-amine
CID 104560995
butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane
CID 167680049
methane;1-propoxybutane
CID 162202436
azane;1-propoxybutane
CID 87292575
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane?
The IUPAC name of 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane (CID 118966877) is 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane.
What is the SMILES notation for 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane?
The canonical SMILES for 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane is [3H]CCCOCCOCC(COCCOCCCC)COCCOCCCC.
What is the InChIKey of 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane?
The InChIKey is UCKMWCOKXDBZAP-WJULDGBESA-N. The full InChI is InChI=1S/C21H44O6/c1-4-7-10-23-13-16-26-19-21(18-25-15-12-22-9-6-3)20-27-17-14-24-11-8-5-2/h21H,4-20H2,1-3H3/i3T.
What are the key properties of 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane?
1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane has a molecular weight of 394.59 g/mol, XLogP of 3.71, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-2-(2-butoxyethoxymethyl)-3-[2-(3-tritiopropoxy)ethoxy]propane is sourced from PubChem (CID 118966877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).