trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate

C11H18O3 — CID 99985123

IUPACtrans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)[C@@H](C)C1(C)C
InChIInChI=1S/C11H18O3/c1-7-9(12)6-5-8(10(13)14-4)11(7,2)3/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyGWVRPKBUNJCERW-HTQZYQBOSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds1

About trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate

trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate (PubChem CID 99985123) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
PubChem CID99985123
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametrans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)[C@@H](C)C1(C)C
InChIInChI=1S/C11H18O3/c1-7-9(12)6-5-8(10(13)14-4)11(7,2)3/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyGWVRPKBUNJCERW-HTQZYQBOSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl 2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
CID 71399973
methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
CID 639206
methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate
CID 16752843
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
methyl 3-(cyclopropanecarbonyl)-4-oxocyclohexane-1-carboxylate
CID 71222930
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid
CID 15539261
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753
methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate (CID 99985123) is trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate is COC(=O)[C@H]1CCC(=O)[C@@H](C)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is GWVRPKBUNJCERW-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-9(12)6-5-8(10(13)14-4)11(7,2)3/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate?
trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 99985123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).