dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate

C10H12O4 — CID 12829691

IUPACdimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=CC=C[C@@H]1C(=O)OC
InChIInChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-8H,1-2H3/t7-,8-/m0/s1
InChIKeyDXRDJSMCWTZCPH-YUMQZZPRSA-N
MW196.20 g/mol
LogP0.69
Rot. Bonds2

About dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate

dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate (PubChem CID 12829691) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate
PubChem CID12829691
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namedimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=CC=C[C@@H]1C(=O)OC
InChIInChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-8H,1-2H3/t7-,8-/m0/s1
InChIKeyDXRDJSMCWTZCPH-YUMQZZPRSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate (CID 12829691) is dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate is COC(=O)[C@H]1C=CC=C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate?
The InChIKey is DXRDJSMCWTZCPH-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-8H,1-2H3/t7-,8-/m0/s1.
What are the key properties of dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate?
dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S)-cyclohexa-3,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 12829691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).