[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate

C19H36O2 — CID 118227596

IUPAC[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)CCC(C(C)(C)CC)CC1
InChIInChI=1S/C19H36O2/c1-8-17(4,5)15-11-13-19(10-3,14-12-15)21-16(20)18(6,7)9-2/h15H,8-14H2,1-7H3
InChIKeyOJKVLXWPAKYRHV-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.74
Rot. Bonds6

About [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate

[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 118227596) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID118227596
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)CCC(C(C)(C)CC)CC1
InChIInChI=1S/C19H36O2/c1-8-17(4,5)15-11-13-19(10-3,14-12-15)21-16(20)18(6,7)9-2/h15H,8-14H2,1-7H3
InChIKeyOJKVLXWPAKYRHV-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate
CID 118605253
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
CID 135314707
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593
methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 60797220
tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
[1-(2-ethoxy-2-oxoethyl)cyclopentyl] 2,2-dimethylbutanoate
CID 155620166
(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484078

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (CID 118227596) is [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is CCC1(OC(=O)C(C)(C)CC)CCC(C(C)(C)CC)CC1.
What is the InChIKey of [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is OJKVLXWPAKYRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-8-17(4,5)15-11-13-19(10-3,14-12-15)21-16(20)18(6,7)9-2/h15H,8-14H2,1-7H3.
What are the key properties of [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 296.50 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118227596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).