(3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one

C12H14O5 — CID 134857979

IUPAC(3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OC(C)C2C)OC1=O
InChIInChI=1S/C12H14O5/c1-6-4-10(17-11(6)13)15-5-9-7(2)8(3)16-12(9)14/h4-5,7-8,10H,1-3H3/b9-5+
InChIKeyJTEGGRDNBYGZBU-WEVVVXLNSA-N
MW238.24 g/mol
LogP1.30
Rot. Bonds2

About (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one

(3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one (PubChem CID 134857979) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one
PubChem CID134857979
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OC(C)C2C)OC1=O
InChIInChI=1S/C12H14O5/c1-6-4-10(17-11(6)13)15-5-9-7(2)8(3)16-12(9)14/h4-5,7-8,10H,1-3H3/b9-5+
InChIKeyJTEGGRDNBYGZBU-WEVVVXLNSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2H-Cyclopenta(b)furan-2-one, 3-((((2S)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,6a-tetrahydro-, (3E,3aS,6aS)-
CID 3036801
Strigol deriv
CID 5358842
dl-3-[[2,5-dihydro-3-methyl-2-oxo-5-furanyl]oxo]methylene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 11311214
(3E,3aR,6aR)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 3036800
3-{[(3-methyl-5-oxo-2,5-dihydro-2-furanyl)oxy]methylene}-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 11840441
2-Oxabicyclo[3.3.0]octa-3,7-diene-4-carboxylic acid, 3-methyl-2(5H)-oxofuran-5-yl ester
CID 566116
2H-Cyclopenta[B]furan-2-one,3-[[(2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy]methylene]-3,3A,4,6A-tetrahydro-
CID 323549
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 11334128
4-methyl-2-[(E)-(2-oxooxolan-3-ylidene)methoxy]-2H-furan-5-one
CID 59355687
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 59355689
3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 68659138
3-Methyl-5-[(2-oxooxolan-3-ylidene)methoxy]furan-2(5H)-one
CID 72269023

Frequently Asked Questions

What is the IUPAC name of (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one?
The IUPAC name of (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one (CID 134857979) is (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one.
What is the SMILES notation for (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one?
The canonical SMILES for (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one is CC1=CC(O/C=C2/C(=O)OC(C)C2C)OC1=O.
What is the InChIKey of (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one?
The InChIKey is JTEGGRDNBYGZBU-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H14O5/c1-6-4-10(17-11(6)13)15-5-9-7(2)8(3)16-12(9)14/h4-5,7-8,10H,1-3H3/b9-5+.
What are the key properties of (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one?
(3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one has a molecular weight of 238.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one is sourced from PubChem (CID 134857979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).