2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate

C12H20O6 — CID 54097383

IUPAC2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate
SMILESC=CCOC1OOC1(C)OC(=O)OC(C)(C)CC
InChIInChI=1S/C12H20O6/c1-6-8-14-9-12(5,18-17-9)16-10(13)15-11(3,4)7-2/h6,9H,1,7-8H2,2-5H3
InChIKeyMYBPMFQAQZIAJB-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.53
Rot. Bonds6

About 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate

2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate (PubChem CID 54097383) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate.

Molecular Properties

Compound Name2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate
PubChem CID54097383
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate
SMILESC=CCOC1OOC1(C)OC(=O)OC(C)(C)CC
InChIInChI=1S/C12H20O6/c1-6-8-14-9-12(5,18-17-9)16-10(13)15-11(3,4)7-2/h6,9H,1,7-8H2,2-5H3
InChIKeyMYBPMFQAQZIAJB-UHFFFAOYSA-N
XLogP2.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate?
The IUPAC name of 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate (CID 54097383) is 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate.
What is the SMILES notation for 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate?
The canonical SMILES for 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate is C=CCOC1OOC1(C)OC(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate?
The InChIKey is MYBPMFQAQZIAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-6-8-14-9-12(5,18-17-9)16-10(13)15-11(3,4)7-2/h6,9H,1,7-8H2,2-5H3.
What are the key properties of 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate?
2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate has a molecular weight of 260.29 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate is sourced from PubChem (CID 54097383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).