3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione

C13H18O3 — CID 89307429

IUPAC3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione
SMILESCCC1(C2C=CCCC2)C(=O)OC(=O)C1C
InChIInChI=1S/C13H18O3/c1-3-13(10-7-5-4-6-8-10)9(2)11(14)16-12(13)15/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyGUEZHSHTRLTWDF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.46
Rot. Bonds2

About 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione

3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione (PubChem CID 89307429) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione
PubChem CID89307429
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione
SMILESCCC1(C2C=CCCC2)C(=O)OC(=O)C1C
InChIInChI=1S/C13H18O3/c1-3-13(10-7-5-4-6-8-10)9(2)11(14)16-12(13)15/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyGUEZHSHTRLTWDF-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione?
The IUPAC name of 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione (CID 89307429) is 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione is CCC1(C2C=CCCC2)C(=O)OC(=O)C1C.
What is the InChIKey of 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione?
The InChIKey is GUEZHSHTRLTWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-13(10-7-5-4-6-8-10)9(2)11(14)16-12(13)15/h5,7,9-10H,3-4,6,8H2,1-2H3.
What are the key properties of 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione?
3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione has a molecular weight of 222.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione is sourced from PubChem (CID 89307429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).