cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate

C12H20O4 — CID 10977233

IUPACcis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C12H20O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeyMAQGUOIUBYAVNL-AOOOYVTPSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds4

About cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate

cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate (PubChem CID 10977233) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate
PubChem CID10977233
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namecis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C12H20O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeyMAQGUOIUBYAVNL-AOOOYVTPSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate?
The IUPAC name of cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate (CID 10977233) is cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate?
The canonical SMILES for cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1CCC[C@H](C(=O)OCC)C1.
What is the InChIKey of cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate?
The InChIKey is MAQGUOIUBYAVNL-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10+.
What are the key properties of cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate?
cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (1S,3R)-cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 10977233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).