dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate

C13H22O4 — CID 151130651

IUPACdimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
SMILESCCC1CCC(C)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C13H22O4/c1-5-9-7-6-8(2)10(12(14)16-3)11(9)13(15)17-4/h8-11H,5-7H2,1-4H3
InChIKeyMUDIQFXQERIQAP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.02
Rot. Bonds3

About dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate

dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate (PubChem CID 151130651) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
PubChem CID151130651
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
SMILESCCC1CCC(C)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C13H22O4/c1-5-9-7-6-8(2)10(12(14)16-3)11(9)13(15)17-4/h8-11H,5-7H2,1-4H3
InChIKeyMUDIQFXQERIQAP-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
CID 66938090
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
3,5-diethyl-2-methoxycarbonylcyclopentane-1-carboxylic acid
CID 21351497
methyl (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 46899996
methyl 6-ethyl-2-methylcyclohex-3-ene-1-carboxylate
CID 129216486
trans-(1R,2S)-1-ethyl-2-methylcyclobutane
CID 59954453
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
CID 10774396
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate
CID 77431526
methyl 2-[(3-ethyl-2-methylcyclopentyl)amino]acetate
CID 64920601
cis-methyl (1S,2S)-2-(aminomethyl)cyclobutane-1-carboxylate
CID 55285846

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate (CID 151130651) is dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate is CCC1CCC(C)C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is MUDIQFXQERIQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-9-7-6-8(2)10(12(14)16-3)11(9)13(15)17-4/h8-11H,5-7H2,1-4H3.
What are the key properties of dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate?
dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 151130651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).