ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate

C13H18O3 — CID 102390414

IUPACethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESC=CCC(=C)C1CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C13H18O3/c1-5-7-9(3)12-8-11(10(4)16-12)13(14)15-6-2/h5,12H,1,3,6-8H2,2,4H3
InChIKeyYOFBALLMTQJZKK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.74
Rot. Bonds5

About ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate

ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate (PubChem CID 102390414) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate
PubChem CID102390414
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESC=CCC(=C)C1CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C13H18O3/c1-5-7-9(3)12-8-11(10(4)16-12)13(14)15-6-2/h5,12H,1,3,6-8H2,2,4H3
InChIKeyYOFBALLMTQJZKK-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Muricadienin
CID 101949818
16-Oxosarcoglaucol Acetate
CID 11384096
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
Muridienin 3
CID 131751209
Muridienin 2
CID 131751211
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
(5S)-5-Methyl-3-(11Z,15Z)-11,15-triacontadien-1-yl-2(5H)-furanone
CID 154497052
(5S)-3-(13Z,17Z)-13,17-Dotriacontadien-1-yl-5-methyl-2(5H)-furanone
CID 154497053
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
Chatenaytrienin 3
CID 131751207
Muridienin 4
CID 131751208

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate (CID 102390414) is ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate is C=CCC(=C)C1CC(C(=O)OCC)=C(C)O1.
What is the InChIKey of ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is YOFBALLMTQJZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-7-9(3)12-8-11(10(4)16-12)13(14)15-6-2/h5,12H,1,3,6-8H2,2,4H3.
What are the key properties of ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate?
ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-penta-1,4-dien-2-yl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 102390414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).