1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate

C12H22O3 — CID 59091404

IUPAC1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate
SMILES[3H]C(C)OC(=O)C1(CC)CCCC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-5-12(10(13)14-6-2)9-7-8-11(3,4)15-12/h5-9H2,1-4H3/i6T
InChIKeyUFRHJVIEOITVKM-NGIXYFTOSA-N
MW216.31 g/mol
LogP2.68
Rot. Bonds3

About 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate

1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate (PubChem CID 59091404) has the molecular formula C12H22O3 and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Name1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate
PubChem CID59091404
Molecular FormulaC12H22O3
Molecular Weight216.31 g/mol
Exact Mass216.17
IUPAC Name1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate
SMILES[3H]C(C)OC(=O)C1(CC)CCCC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-5-12(10(13)14-6-2)9-7-8-11(3,4)15-12/h5-9H2,1-4H3/i6T
InChIKeyUFRHJVIEOITVKM-NGIXYFTOSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate?
The IUPAC name of 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate (CID 59091404) is 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate.
What is the SMILES notation for 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate?
The canonical SMILES for 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate is [3H]C(C)OC(=O)C1(CC)CCCC(C)(C)O1.
What is the InChIKey of 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate?
The InChIKey is UFRHJVIEOITVKM-NGIXYFTOSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-12(10(13)14-6-2)9-7-8-11(3,4)15-12/h5-9H2,1-4H3/i6T.
What are the key properties of 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate?
1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate has a molecular weight of 216.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tritioethyl 2-ethyl-6,6-dimethyloxane-2-carboxylate is sourced from PubChem (CID 59091404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).