methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate

C10H16O3 — CID 70550036

IUPACmethyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(C)CC(=O)CC1C
InChIInChI=1S/C10H16O3/c1-6-4-8(11)5-7(2)9(6)10(12)13-3/h6-7,9H,4-5H2,1-3H3
InChIKeyZFTBABDQSARKFJ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.41
Rot. Bonds1

About methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate

methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate (PubChem CID 70550036) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate
PubChem CID70550036
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(C)CC(=O)CC1C
InChIInChI=1S/C10H16O3/c1-6-4-8(11)5-7(2)9(6)10(12)13-3/h6-7,9H,4-5H2,1-3H3
InChIKeyZFTBABDQSARKFJ-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate (CID 70550036) is methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate is COC(=O)C1C(C)CC(=O)CC1C.
What is the InChIKey of methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is ZFTBABDQSARKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-8(11)5-7(2)9(6)10(12)13-3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 70550036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).