trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate

C12H22O2 — CID 57317405

IUPACtrans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C)CCCC1(C)C
InChIInChI=1S/C12H22O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyTUEUDXZEBRMJEV-NXEZZACHSA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds2

About trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate

trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate (PubChem CID 57317405) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate
PubChem CID57317405
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametrans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C)CCCC1(C)C
InChIInChI=1S/C12H22O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyTUEUDXZEBRMJEV-NXEZZACHSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexanoate
CID 18686
Ethyl cyclohexane propionate
CID 61466
Ethyl cyclohexylacetate
CID 21595
Ethyl 2-cyclohexylpropionate
CID 160641
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel-
CID 11735763
Methyl 3-methylcyclohexanecarboxylate
CID 21259590
Ethyl 1-adamantanecarboxylate
CID 123141
Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3S)-rel-
CID 91799283
Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3R)-rel-
CID 121232827
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6R)-rel-
CID 44148952
Ethyl 2-(4-methylcyclohexyl)acetate
CID 10821367

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate (CID 57317405) is trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate is CCOC(=O)[C@H]1[C@H](C)CCCC1(C)C.
What is the InChIKey of trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate?
The InChIKey is TUEUDXZEBRMJEV-NXEZZACHSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate?
trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,6R)-2,2,6-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 57317405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).