dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate

C10H14O4 — CID 10867283

IUPACdimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyDVVAGRMJGUQHLI-OCAPTIKFSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds2

About dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 10867283) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
PubChem CID10867283
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyDVVAGRMJGUQHLI-OCAPTIKFSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate (CID 10867283) is dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1CC=CC[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is DVVAGRMJGUQHLI-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+.
What are the key properties of dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 10867283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).