methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate

C11H18O3 — CID 13394829

IUPACmethyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18O3/c1-10(2)5-8(12)6-11(3,7-10)9(13)14-4/h5-7H2,1-4H3
InChIKeyOGOHIWREXAGNQW-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds1

About methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate

methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate (PubChem CID 13394829) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate
PubChem CID13394829
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18O3/c1-10(2)5-8(12)6-11(3,7-10)9(13)14-4/h5-7H2,1-4H3
InChIKeyOGOHIWREXAGNQW-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl 3-amino-1,3-dimethylcyclobutane-1-carboxylate
CID 146204019
3,3,5-trimethyl-5-sulfanylcyclohexan-1-one
CID 59102112
methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate
CID 146049588
methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate
CID 154177184
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate
CID 138319906
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one
CID 123695050
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate (CID 13394829) is methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate is COC(=O)C1(C)CC(=O)CC(C)(C)C1.
What is the InChIKey of methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate?
The InChIKey is OGOHIWREXAGNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2)5-8(12)6-11(3,7-10)9(13)14-4/h5-7H2,1-4H3.
What are the key properties of methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate?
methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 13394829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).