ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate

C12H16O4 — CID 10751604

IUPACethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESC=C(C)C1CC(C(=O)OCC)=C(C(C)=O)O1
InChIInChI=1S/C12H16O4/c1-5-15-12(14)9-6-10(7(2)3)16-11(9)8(4)13/h10H,2,5-6H2,1,3-4H3
InChIKeyXEHDKMOKAYZUHA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds4

About ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate

ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate (PubChem CID 10751604) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate
PubChem CID10751604
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESC=C(C)C1CC(C(=O)OCC)=C(C(C)=O)O1
InChIInChI=1S/C12H16O4/c1-5-15-12(14)9-6-10(7(2)3)16-11(9)8(4)13/h10H,2,5-6H2,1,3-4H3
InChIKeyXEHDKMOKAYZUHA-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
Ethyl 4,5-dihydro-2,5-dimethyl-4-oxo-3-furancarboxylate
CID 12412763
[5-(2-Acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate
CID 102131821
Radianthin
CID 101417380
Methyl 2,5-dimethyl-4-oxofuran-3-carboxylate
CID 154353531
4-Methoxy-2-propanoyl-2,3-dihydropyran-6-one
CID 11846578
3-Carbethoxy-2,5-dimethyl-5-isopropenyl-4,5-dihydrofuran
CID 13413057
3-methyl-2-[(2R)-3-methylbut-3-en-2-yl]oxycyclopent-2-en-1-one
CID 15536114
Ethyl 5-methyl-2-(2-oxopropyl)-2,3-dihydrofuran-4-carboxylate
CID 101224908
methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate
CID 134861102
(2S)-2-ethyl-6-[(E)-prop-1-enyl]furo[3,2-c]pyran-3,4-dione
CID 121493296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate (CID 10751604) is ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate is C=C(C)C1CC(C(=O)OCC)=C(C(C)=O)O1.
What is the InChIKey of ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is XEHDKMOKAYZUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-15-12(14)9-6-10(7(2)3)16-11(9)8(4)13/h10H,2,5-6H2,1,3-4H3.
What are the key properties of ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate?
ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 10751604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).