(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

C22H36O4 — CID 70888183

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C1C2CC(C(=O)OC3C(=O)OCC3(C)C)C(C2)C1C(C)C
InChIInChI=1S/C22H36O4/c1-8-21(4,5)17-13-9-14(16(17)12(2)3)15(10-13)19(23)26-18-20(24)25-11-22(18,6)7/h12-18H,8-11H2,1-7H3
InChIKeyIMTQHAUDZJKPQL-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.46
Rot. Bonds5

About (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70888183) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70888183
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C1C2CC(C(=O)OC3C(=O)OCC3(C)C)C(C2)C1C(C)C
InChIInChI=1S/C22H36O4/c1-8-21(4,5)17-13-9-14(16(17)12(2)3)15(10-13)19(23)26-18-20(24)25-11-22(18,6)7/h12-18H,8-11H2,1-7H3
InChIKeyIMTQHAUDZJKPQL-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 54545857
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 20686217
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-2,4-dimethylpent-2-enoate
CID 11287907
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
CID 11109577
cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate
CID 11002662
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-3-methylbutanoate
CID 15517932
(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 170113958
(4-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl) 5-tert-butyl-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 163980235
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
CID 134988547
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate
CID 10832415
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 10245145

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (CID 70888183) is (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)C1C2CC(C(=O)OC3C(=O)OCC3(C)C)C(C2)C1C(C)C.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IMTQHAUDZJKPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-8-21(4,5)17-13-9-14(16(17)12(2)3)15(10-13)19(23)26-18-20(24)25-11-22(18,6)7/h12-18H,8-11H2,1-7H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70888183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).