(3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one

C12H20O2 — CID 134893054

IUPAC(3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one
SMILESCC(C)(C)/C=C1/OC(=O)[C@@H]1C(C)(C)C
InChIInChI=1S/C12H20O2/c1-11(2,3)7-8-9(10(13)14-8)12(4,5)6/h7,9H,1-6H3/b8-7+/t9-/m1/s1
InChIKeyBTPBFEPVFFQWKK-FCZSHJHJSA-N
MW196.29 g/mol
LogP3.14
Rot. Bonds

About (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one

(3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one (PubChem CID 134893054) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one.

Molecular Properties

Compound Name(3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one
PubChem CID134893054
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one
SMILESCC(C)(C)/C=C1/OC(=O)[C@@H]1C(C)(C)C
InChIInChI=1S/C12H20O2/c1-11(2,3)7-8-9(10(13)14-8)12(4,5)6/h7,9H,1-6H3/b8-7+/t9-/m1/s1
InChIKeyBTPBFEPVFFQWKK-FCZSHJHJSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one?
The IUPAC name of (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one (CID 134893054) is (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one.
What is the SMILES notation for (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one?
The canonical SMILES for (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one is CC(C)(C)/C=C1/OC(=O)[C@@H]1C(C)(C)C.
What is the InChIKey of (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one?
The InChIKey is BTPBFEPVFFQWKK-FCZSHJHJSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2,3)7-8-9(10(13)14-8)12(4,5)6/h7,9H,1-6H3/b8-7+/t9-/m1/s1.
What are the key properties of (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one?
(3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one is sourced from PubChem (CID 134893054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).