(3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one

C8H11IO2 — CID 11021814

IUPAC(3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one
SMILESCC(C)(C)C1OC(=O)/C1=C\I
InChIInChI=1S/C8H11IO2/c1-8(2,3)6-5(4-9)7(10)11-6/h4,6H,1-3H3/b5-4-
InChIKeyMKVSWEXYOKZTSG-PLNGDYQASA-N
MW266.08 g/mol
LogP2.28
Rot. Bonds

About (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one

(3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one (PubChem CID 11021814) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one.

Molecular Properties

Compound Name(3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one
PubChem CID11021814
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Name(3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one
SMILESCC(C)(C)C1OC(=O)/C1=C\I
InChIInChI=1S/C8H11IO2/c1-8(2,3)6-5(4-9)7(10)11-6/h4,6H,1-3H3/b5-4-
InChIKeyMKVSWEXYOKZTSG-PLNGDYQASA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one?
The IUPAC name of (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one (CID 11021814) is (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one.
What is the SMILES notation for (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one?
The canonical SMILES for (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one is CC(C)(C)C1OC(=O)/C1=C\I.
What is the InChIKey of (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one?
The InChIKey is MKVSWEXYOKZTSG-PLNGDYQASA-N. The full InChI is InChI=1S/C8H11IO2/c1-8(2,3)6-5(4-9)7(10)11-6/h4,6H,1-3H3/b5-4-.
What are the key properties of (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one?
(3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one has a molecular weight of 266.08 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-tert-butyl-3-(iodomethylidene)oxetan-2-one is sourced from PubChem (CID 11021814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).