bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate

C18H30O6 — CID 139914231

IUPACbis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate
SMILESCC(C)(C)COC(=O)C1CCC2OOC2C1C(=O)OCC(C)(C)C
InChIInChI=1S/C18H30O6/c1-17(2,3)9-21-15(19)11-7-8-12-14(24-23-12)13(11)16(20)22-10-18(4,5)6/h11-14H,7-10H2,1-6H3
InChIKeyAFKXYTVRJLQHIX-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.89
Rot. Bonds4

About bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate

bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate (PubChem CID 139914231) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate
PubChem CID139914231
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namebis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate
SMILESCC(C)(C)COC(=O)C1CCC2OOC2C1C(=O)OCC(C)(C)C
InChIInChI=1S/C18H30O6/c1-17(2,3)9-21-15(19)11-7-8-12-14(24-23-12)13(11)16(20)22-10-18(4,5)6/h11-14H,7-10H2,1-6H3
InChIKeyAFKXYTVRJLQHIX-UHFFFAOYSA-N
XLogP2.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232359
tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate
CID 91248015
2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate
CID 12039822
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
2,2-dimethyl-3-(2-methylcyclopropanecarbonyl)oxypropanoic acid
CID 59815674
[2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate
CID 163669146
bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 139816928
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate
CID 139914237

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate?
The IUPAC name of bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate (CID 139914231) is bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate?
The canonical SMILES for bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate is CC(C)(C)COC(=O)C1CCC2OOC2C1C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate?
The InChIKey is AFKXYTVRJLQHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-17(2,3)9-21-15(19)11-7-8-12-14(24-23-12)13(11)16(20)22-10-18(4,5)6/h11-14H,7-10H2,1-6H3.
What are the key properties of bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate?
bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate has a molecular weight of 342.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate is sourced from PubChem (CID 139914231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).