[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate

C21H36O4 — CID 20587132

IUPAC[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate
SMILESCC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(C)(C)C)C(C2)C1C
InChIInChI=1S/C21H36O4/c1-12-13(2)15-9-14(12)10-16(15)17(24-19(23)20(3,4)5)11-18(22)25-21(6,7)8/h12-17H,9-11H2,1-8H3
InChIKeySHIKDFPAKABCPH-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.60
Rot. Bonds4

About [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate

[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate (PubChem CID 20587132) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate
PubChem CID20587132
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate
SMILESCC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(C)(C)C)C(C2)C1C
InChIInChI=1S/C21H36O4/c1-12-13(2)15-9-14(12)10-16(15)17(24-19(23)20(3,4)5)11-18(22)25-21(6,7)8/h12-17H,9-11H2,1-8H3
InChIKeySHIKDFPAKABCPH-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 519961
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
(4-Methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58823541
2,2,3,3,4,4,5,5-Octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58937687
2,2,3,3,4,4,5,5-Octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58937715
Tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 89667508
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate
CID 140669892
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate
CID 140669901
3-(2-Bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate
CID 140669916
Tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane
CID 157108094

Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate (CID 20587132) is [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate is CC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(C)(C)C)C(C2)C1C.
What is the InChIKey of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate?
The InChIKey is SHIKDFPAKABCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-12-13(2)15-9-14(12)10-16(15)17(24-19(23)20(3,4)5)11-18(22)25-21(6,7)8/h12-17H,9-11H2,1-8H3.
What are the key properties of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate?
[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate has a molecular weight of 352.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 20587132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).