ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate

C12H18O3 — CID 13413057

IUPACethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate
SMILESC=C(C)C1(C)CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C12H18O3/c1-6-14-11(13)10-7-12(5,8(2)3)15-9(10)4/h2,6-7H2,1,3-5H3
InChIKeyZTVONOYABNSJGI-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate

ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate (PubChem CID 13413057) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate
PubChem CID13413057
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate
SMILESC=C(C)C1(C)CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C12H18O3/c1-6-14-11(13)10-7-12(5,8(2)3)15-9(10)4/h2,6-7H2,1,3-5H3
InChIKeyZTVONOYABNSJGI-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.58
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 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate (CID 13413057) is ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate is C=C(C)C1(C)CC(C(=O)OCC)=C(C)O1.
What is the InChIKey of ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate?
The InChIKey is ZTVONOYABNSJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-14-11(13)10-7-12(5,8(2)3)15-9(10)4/h2,6-7H2,1,3-5H3.
What are the key properties of ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate?
ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-2-prop-1-en-2-yl-3H-furan-4-carboxylate is sourced from PubChem (CID 13413057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).