(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate

C17H32O2 — CID 163658734

IUPAC(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)C(C)(C)C1(C)C
InChIInChI=1S/C17H32O2/c1-10-14(3,4)13(18)19-17(9)11-12(2)15(5,6)16(17,7)8/h12H,10-11H2,1-9H3
InChIKeyISNRLLZKZMJPMB-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.82
Rot. Bonds3

About (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate

(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 163658734) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID163658734
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)C(C)(C)C1(C)C
InChIInChI=1S/C17H32O2/c1-10-14(3,4)13(18)19-17(9)11-12(2)15(5,6)16(17,7)8/h12H,10-11H2,1-9H3
InChIKeyISNRLLZKZMJPMB-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484078
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
CID 123818248
(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 121368423
(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate
CID 58602219
(1,2,5-trimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484080
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
[(1S,2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59038763
[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59923297
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183

Frequently Asked Questions

What is the IUPAC name of (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate (CID 163658734) is (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CC(C)C(C)(C)C1(C)C.
What is the InChIKey of (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is ISNRLLZKZMJPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-10-14(3,4)13(18)19-17(9)11-12(2)15(5,6)16(17,7)8/h12H,10-11H2,1-9H3.
What are the key properties of (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate?
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 268.44 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163658734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).