ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate

C11H16O3 — CID 14113983

IUPACethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate
SMILESC=CC1(C)CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C11H16O3/c1-5-11(4)7-9(8(3)14-11)10(12)13-6-2/h5H,1,6-7H2,2-4H3
InChIKeyBVXPNHJWHXOREQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.19
Rot. Bonds3

About ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate

ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate (PubChem CID 14113983) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate
PubChem CID14113983
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate
SMILESC=CC1(C)CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C11H16O3/c1-5-11(4)7-9(8(3)14-11)10(12)13-6-2/h5H,1,6-7H2,2-4H3
InChIKeyBVXPNHJWHXOREQ-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate?
The IUPAC name of ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate (CID 14113983) is ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate.
What is the SMILES notation for ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate?
The canonical SMILES for ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate is C=CC1(C)CC(C(=O)OCC)=C(C)O1.
What is the InChIKey of ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate?
The InChIKey is BVXPNHJWHXOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-11(4)7-9(8(3)14-11)10(12)13-6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate?
ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate is sourced from PubChem (CID 14113983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).