diethyl 4-methylcyclohexane-1,3-dicarboxylate

C13H22O4 — CID 13462449

IUPACdiethyl 4-methylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1CCC(C)C(C(=O)OCC)C1
InChIInChI=1S/C13H22O4/c1-4-16-12(14)10-7-6-9(3)11(8-10)13(15)17-5-2/h9-11H,4-8H2,1-3H3
InChIKeyKSQFHGPSTUQPGW-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds4

About diethyl 4-methylcyclohexane-1,3-dicarboxylate

diethyl 4-methylcyclohexane-1,3-dicarboxylate (PubChem CID 13462449) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 4-methylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylcyclohexane-1,3-dicarboxylate
PubChem CID13462449
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 4-methylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1CCC(C)C(C(=O)OCC)C1
InChIInChI=1S/C13H22O4/c1-4-16-12(14)10-7-6-9(3)11(8-10)13(15)17-5-2/h9-11H,4-8H2,1-3H3
InChIKeyKSQFHGPSTUQPGW-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diethyl cyclohexane-1,3-dicarboxylate
CID 143870
Dimethyl cyclohexane-1,3-dicarboxylate
CID 138896
Trimethyl cyclohexane-1,3,5-tricarboxylate
CID 247401
cis-1,3-Cyclohexanedicarboxylic acid diethyl ester
CID 10977233
Monomenthyl glutarate
CID 18714537
methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
CID 15445979
1-Ethyl (1R,3S)-1,3-cyclohexanedicarboxylate
CID 11138105
Bis(2-ethylhexyl) cyclohexane-1,3-dicarboxylate
CID 23444085
Cyclohexane-1,3-dicarboxylic acid dioctyl ester
CID 23444124
trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 57263467
2,4,6-Trimethyl-1,3,5-cyclohexanetricarboxylic acid
CID 69642750
O1-tert-butyl O4-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate
CID 134442502

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylcyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 4-methylcyclohexane-1,3-dicarboxylate (CID 13462449) is diethyl 4-methylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-methylcyclohexane-1,3-dicarboxylate is CCOC(=O)C1CCC(C)C(C(=O)OCC)C1.
What is the InChIKey of diethyl 4-methylcyclohexane-1,3-dicarboxylate?
The InChIKey is KSQFHGPSTUQPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-16-12(14)10-7-6-9(3)11(8-10)13(15)17-5-2/h9-11H,4-8H2,1-3H3.
What are the key properties of diethyl 4-methylcyclohexane-1,3-dicarboxylate?
diethyl 4-methylcyclohexane-1,3-dicarboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 13462449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).