2-(2-propoxyethoxy)-1-tritioethanone

C7H14O3 — CID 88568394

IUPAC2-(2-propoxyethoxy)-1-tritioethanone
SMILES[3H]C(=O)COCCOCCC
InChIInChI=1S/C7H14O3/c1-2-4-9-6-7-10-5-3-8/h3H,2,4-7H2,1H3/i3T
InChIKeyXESLJDNPSGQSLH-WJULDGBESA-N
MW148.19 g/mol
LogP0.63
Rot. Bonds7

About 2-(2-propoxyethoxy)-1-tritioethanone

2-(2-propoxyethoxy)-1-tritioethanone (PubChem CID 88568394) has the molecular formula C7H14O3 and a molecular weight of 148.19 g/mol. Its IUPAC name is 2-(2-propoxyethoxy)-1-tritioethanone.

Molecular Properties

Compound Name2-(2-propoxyethoxy)-1-tritioethanone
PubChem CID88568394
Molecular FormulaC7H14O3
Molecular Weight148.19 g/mol
Exact Mass148.10
IUPAC Name2-(2-propoxyethoxy)-1-tritioethanone
SMILES[3H]C(=O)COCCOCCC
InChIInChI=1S/C7H14O3/c1-2-4-9-6-7-10-5-3-8/h3H,2,4-7H2,1H3/i3T
InChIKeyXESLJDNPSGQSLH-WJULDGBESA-N
XLogP0.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propoxyethoxy)-1-tritioethanone?
The IUPAC name of 2-(2-propoxyethoxy)-1-tritioethanone (CID 88568394) is 2-(2-propoxyethoxy)-1-tritioethanone.
What is the SMILES notation for 2-(2-propoxyethoxy)-1-tritioethanone?
The canonical SMILES for 2-(2-propoxyethoxy)-1-tritioethanone is [3H]C(=O)COCCOCCC.
What is the InChIKey of 2-(2-propoxyethoxy)-1-tritioethanone?
The InChIKey is XESLJDNPSGQSLH-WJULDGBESA-N. The full InChI is InChI=1S/C7H14O3/c1-2-4-9-6-7-10-5-3-8/h3H,2,4-7H2,1H3/i3T.
What are the key properties of 2-(2-propoxyethoxy)-1-tritioethanone?
2-(2-propoxyethoxy)-1-tritioethanone has a molecular weight of 148.19 g/mol, XLogP of 0.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxyethoxy)-1-tritioethanone is sourced from PubChem (CID 88568394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).