1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate

C11H18O4 — CID 58067068

IUPAC1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate
SMILES[3H]C(C)OC(=O)C1(CCC(C)C)CC(=O)O1
InChIInChI=1S/C11H18O4/c1-4-14-10(13)11(6-5-8(2)3)7-9(12)15-11/h8H,4-7H2,1-3H3/i4T
InChIKeyKBNLGXPRNKAGRR-IBTRZKOZSA-N
MW216.27 g/mol
LogP1.67
Rot. Bonds5

About 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate

1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate (PubChem CID 58067068) has the molecular formula C11H18O4 and a molecular weight of 216.27 g/mol. Its IUPAC name is 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Name1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate
PubChem CID58067068
Molecular FormulaC11H18O4
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate
SMILES[3H]C(C)OC(=O)C1(CCC(C)C)CC(=O)O1
InChIInChI=1S/C11H18O4/c1-4-14-10(13)11(6-5-8(2)3)7-9(12)15-11/h8H,4-7H2,1-3H3/i4T
InChIKeyKBNLGXPRNKAGRR-IBTRZKOZSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate?
The IUPAC name of 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate (CID 58067068) is 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate.
What is the SMILES notation for 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate?
The canonical SMILES for 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate is [3H]C(C)OC(=O)C1(CCC(C)C)CC(=O)O1.
What is the InChIKey of 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate?
The InChIKey is KBNLGXPRNKAGRR-IBTRZKOZSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-14-10(13)11(6-5-8(2)3)7-9(12)15-11/h8H,4-7H2,1-3H3/i4T.
What are the key properties of 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate?
1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate has a molecular weight of 216.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tritioethyl 2-(3-methylbutyl)-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 58067068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).