ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate

C12H16O4 — CID 21037704

IUPACethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate
SMILESC=C(CC1OC(=O)C(C)=C1C)C(=O)OCC
InChIInChI=1S/C12H16O4/c1-5-15-11(13)7(2)6-10-8(3)9(4)12(14)16-10/h10H,2,5-6H2,1,3-4H3
InChIKeyFVDCHARRQOIOQK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate

ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate (PubChem CID 21037704) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate
PubChem CID21037704
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate
SMILESC=C(CC1OC(=O)C(C)=C1C)C(=O)OCC
InChIInChI=1S/C12H16O4/c1-5-15-11(13)7(2)6-10-8(3)9(4)12(14)16-10/h10H,2,5-6H2,1,3-4H3
InChIKeyFVDCHARRQOIOQK-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tuberatolide A
CID 50993673
Yezoquinolide
CID 51003543
16-Oxosarcoglaucol Acetate
CID 11384096
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
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
Manshurolide
CID 14527198
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
3-butyl-2(5H)-furanone
CID 11768654
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(3E)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 10023812
Caucanolide D
CID 11653667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate (CID 21037704) is ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate is C=C(CC1OC(=O)C(C)=C1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate?
The InChIKey is FVDCHARRQOIOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-15-11(13)7(2)6-10-8(3)9(4)12(14)16-10/h10H,2,5-6H2,1,3-4H3.
What are the key properties of ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate?
ethyl 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate 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 2-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 21037704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).