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

C12H22O2 — CID 11735763

IUPACtrans-ethyl (1R,6S)-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-/m0/s1
InChIKeyTUEUDXZEBRMJEV-UWVGGRQHSA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds2

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

trans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate (PubChem CID 11735763) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is trans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
PubChem CID11735763
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametrans-ethyl (1R,6S)-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-/m0/s1
InChIKeyTUEUDXZEBRMJEV-UWVGGRQHSA-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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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate (CID 11735763) is trans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,6S)-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 (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The InChIKey is TUEUDXZEBRMJEV-UWVGGRQHSA-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-/m0/s1.
What are the key properties of trans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
trans-ethyl (1R,6S)-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 (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 11735763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).