dimethyl 2-cyclohex-3-en-1-ylpropanedioate

C11H16O4 — CID 13265689

IUPACdimethyl 2-cyclohex-3-en-1-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)C1CC=CCC1
InChIInChI=1S/C11H16O4/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8/h3-4,8-9H,5-7H2,1-2H3
InChIKeyOENUEFHWQSBORJ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.30
Rot. Bonds3

About dimethyl 2-cyclohex-3-en-1-ylpropanedioate

dimethyl 2-cyclohex-3-en-1-ylpropanedioate (PubChem CID 13265689) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2-cyclohex-3-en-1-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclohex-3-en-1-ylpropanedioate
PubChem CID13265689
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-cyclohex-3-en-1-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)C1CC=CCC1
InChIInChI=1S/C11H16O4/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8/h3-4,8-9H,5-7H2,1-2H3
InChIKeyOENUEFHWQSBORJ-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclohex-3-en-1-ylpropanedioate?
The IUPAC name of dimethyl 2-cyclohex-3-en-1-ylpropanedioate (CID 13265689) is dimethyl 2-cyclohex-3-en-1-ylpropanedioate.
What is the SMILES notation for dimethyl 2-cyclohex-3-en-1-ylpropanedioate?
The canonical SMILES for dimethyl 2-cyclohex-3-en-1-ylpropanedioate is COC(=O)C(C(=O)OC)C1CC=CCC1.
What is the InChIKey of dimethyl 2-cyclohex-3-en-1-ylpropanedioate?
The InChIKey is OENUEFHWQSBORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-10(12)9(11(13)15-2)8-6-4-3-5-7-8/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of dimethyl 2-cyclohex-3-en-1-ylpropanedioate?
dimethyl 2-cyclohex-3-en-1-ylpropanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclohex-3-en-1-ylpropanedioate is sourced from PubChem (CID 13265689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).