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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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).