trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate

C12H20O4 — CID 11031616

IUPACtrans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC
InChIInChI=1S/C12H20O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyZTUZDYWYNQDJKR-UWVGGRQHSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds4

About trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate

trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate (PubChem CID 11031616) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate
PubChem CID11031616
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC
InChIInChI=1S/C12H20O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyZTUZDYWYNQDJKR-UWVGGRQHSA-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 trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate (CID 11031616) is trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate is CCOC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate?
The InChIKey is ZTUZDYWYNQDJKR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate?
trans-diethyl (1S,2S)-cyclohexane-1,2-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 trans-diethyl (1S,2S)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11031616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).