3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate

C16H30O4 — CID 162244216

IUPAC3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate
SMILESCC1(C)COC1.CC1OC1C.COC(=O)C(C)=C(C)C
InChIInChI=1S/C7H12O2.C5H10O.C4H8O/c1-5(2)6(3)7(8)9-4;1-5(2)3-6-4-5;1-3-4(2)5-3/h1-4H3;3-4H2,1-2H3;3-4H,1-2H3
InChIKeyZXCOBPONRWHWFH-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.35
Rot. Bonds1

About 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate

3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate (PubChem CID 162244216) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate
PubChem CID162244216
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate
SMILESCC1(C)COC1.CC1OC1C.COC(=O)C(C)=C(C)C
InChIInChI=1S/C7H12O2.C5H10O.C4H8O/c1-5(2)6(3)7(8)9-4;1-5(2)3-6-4-5;1-3-4(2)5-3/h1-4H3;3-4H2,1-2H3;3-4H,1-2H3
InChIKeyZXCOBPONRWHWFH-UHFFFAOYSA-N
XLogP3.35
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 70934611
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol
CID 175285749
2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate
CID 70946008
methyl 2-oxaspiro[3.3]heptane-6-carboxylate
CID 135392775
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
N-methoxy-6-oxaspiro[2.5]octane-2-carboxamide
CID 130684582
tetramethyl (4Z)-2,7-dimethylocta-2,4,6-triene-2,3,4,5-tetracarboxylate
CID 100993196
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate
CID 135392228
methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate
CID 112617451
methyl 3,4-dimethyloxolane-3-carboxylate
CID 132519083

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate?
The IUPAC name of 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate (CID 162244216) is 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate is CC1(C)COC1.CC1OC1C.COC(=O)C(C)=C(C)C.
What is the InChIKey of 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate?
The InChIKey is ZXCOBPONRWHWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H10O.C4H8O/c1-5(2)6(3)7(8)9-4;1-5(2)3-6-4-5;1-3-4(2)5-3/h1-4H3;3-4H2,1-2H3;3-4H,1-2H3.
What are the key properties of 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate?
3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate has a molecular weight of 286.41 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 162244216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).