tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate

C12H20O4 — CID 91248015

IUPACtert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate
SMILESCC1C2CCC(C(=O)OC(C)(C)C)C1OO2
InChIInChI=1S/C12H20O4/c1-7-9-6-5-8(10(7)16-15-9)11(13)14-12(2,3)4/h7-10H,5-6H2,1-4H3
InChIKeyDXYYKLGNGAYLDD-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate

tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91248015) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91248015
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate
SMILESCC1C2CCC(C(=O)OC(C)(C)C)C1OO2
InChIInChI=1S/C12H20O4/c1-7-9-6-5-8(10(7)16-15-9)11(13)14-12(2,3)4/h7-10H,5-6H2,1-4H3
InChIKeyDXYYKLGNGAYLDD-UHFFFAOYSA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
CID 6708790
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate
CID 139914237
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719311
tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate
CID 123198778
bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate
CID 139914231
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate (CID 91248015) is tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate is CC1C2CCC(C(=O)OC(C)(C)C)C1OO2.
What is the InChIKey of tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DXYYKLGNGAYLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-7-9-6-5-8(10(7)16-15-9)11(13)14-12(2,3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91248015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).