(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate

C16H30O2 — CID 58776795

IUPAC(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)(C)C)CCCCC1
InChIInChI=1S/C16H30O2/c1-7-15(5,6)13(17)18-16(14(2,3)4)11-9-8-10-12-16/h7-12H2,1-6H3
InChIKeyIICJSIFUIHUMJO-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.71
Rot. Bonds3

About (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate

(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 58776795) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
PubChem CID58776795
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)(C)C)CCCCC1
InChIInChI=1S/C16H30O2/c1-7-15(5,6)13(17)18-16(14(2,3)4)11-9-8-10-12-16/h7-12H2,1-6H3
InChIKeyIICJSIFUIHUMJO-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;[1-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[1-(3-methylpentan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;[1-(3-methylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161454309
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
CID 138968394
tert-butyl 4-tert-butyl-4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate
CID 158168486
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
[2-[1-(2-methylbutan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 158067621
2,3-dimethylbutan-2-yl 4-tert-butyl-4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate
CID 157292574
(1-tert-butylcyclopentyl) acetate
CID 58430277
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
CID 121368371

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate (CID 58776795) is (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)(C)C)CCCCC1.
What is the InChIKey of (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is IICJSIFUIHUMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-15(5,6)13(17)18-16(14(2,3)4)11-9-8-10-12-16/h7-12H2,1-6H3.
What are the key properties of (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate?
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 254.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58776795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).