methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate

C20H36O2 — CID 77431526

IUPACmethyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate
SMILESCCCC1CCCC(C(=O)OC)C1C1C(C)CCCC1CC
InChIInChI=1S/C20H36O2/c1-5-9-16-12-8-13-17(20(21)22-4)19(16)18-14(3)10-7-11-15(18)6-2/h14-19H,5-13H2,1-4H3
InChIKeyXPVWYDGIOFUQHM-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.45
Rot. Bonds5

About methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate

methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate (PubChem CID 77431526) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate
PubChem CID77431526
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Namemethyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate
SMILESCCCC1CCCC(C(=O)OC)C1C1C(C)CCCC1CC
InChIInChI=1S/C20H36O2/c1-5-9-16-12-8-13-17(20(21)22-4)19(16)18-14(3)10-7-11-15(18)6-2/h14-19H,5-13H2,1-4H3
InChIKeyXPVWYDGIOFUQHM-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
2-(2,6-diethylcyclohexyl)-1,3-dimethylcyclohexane
CID 123341709
methyl (2R)-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 15712735
trans-methyl (1S,2R)-2-(aminomethyl)cyclopentane-1-carboxylate
CID 84716638
methyl N-(2-ethyl-6-methylcyclohexyl)carbamate
CID 130425408
methyl 4-propyloxolane-3-carboxylate
CID 162735076
dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
CID 151130651
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
CID 10774396
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
methyl (1S,2R,3S)-2-(dimethoxymethyl)-3-(2-iodoethyl)cyclohexane-1-carboxylate
CID 11417355

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate (CID 77431526) is methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate is CCCC1CCCC(C(=O)OC)C1C1C(C)CCCC1CC.
What is the InChIKey of methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate?
The InChIKey is XPVWYDGIOFUQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-5-9-16-12-8-13-17(20(21)22-4)19(16)18-14(3)10-7-11-15(18)6-2/h14-19H,5-13H2,1-4H3.
What are the key properties of methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate?
methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate has a molecular weight of 308.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethyl-6-methylcyclohexyl)-3-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 77431526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).