dimethyl 4-ethylcyclohexane-1,2-dicarboxylate

C12H20O4 — CID 123726982

IUPACdimethyl 4-ethylcyclohexane-1,2-dicarboxylate
SMILESCCC1CCC(C(=O)OC)C(C(=O)OC)C1
InChIInChI=1S/C12H20O4/c1-4-8-5-6-9(11(13)15-2)10(7-8)12(14)16-3/h8-10H,4-7H2,1-3H3
InChIKeyUBYJCSRQNUNOAU-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds3

About dimethyl 4-ethylcyclohexane-1,2-dicarboxylate

dimethyl 4-ethylcyclohexane-1,2-dicarboxylate (PubChem CID 123726982) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl 4-ethylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-ethylcyclohexane-1,2-dicarboxylate
PubChem CID123726982
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl 4-ethylcyclohexane-1,2-dicarboxylate
SMILESCCC1CCC(C(=O)OC)C(C(=O)OC)C1
InChIInChI=1S/C12H20O4/c1-4-8-5-6-9(11(13)15-2)10(7-8)12(14)16-3/h8-10H,4-7H2,1-3H3
InChIKeyUBYJCSRQNUNOAU-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 144537537
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
1,3-diethylcyclopentane
CID 530396
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-ethylcyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-ethylcyclohexane-1,2-dicarboxylate (CID 123726982) is dimethyl 4-ethylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-ethylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-ethylcyclohexane-1,2-dicarboxylate is CCC1CCC(C(=O)OC)C(C(=O)OC)C1.
What is the InChIKey of dimethyl 4-ethylcyclohexane-1,2-dicarboxylate?
The InChIKey is UBYJCSRQNUNOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-8-5-6-9(11(13)15-2)10(7-8)12(14)16-3/h8-10H,4-7H2,1-3H3.
What are the key properties of dimethyl 4-ethylcyclohexane-1,2-dicarboxylate?
dimethyl 4-ethylcyclohexane-1,2-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-ethylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 123726982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).