2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde

C7H6O3 — CID 131020232

IUPAC2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde
SMILESCC1=CC(=O)OC1=CC=O
InChIInChI=1S/C7H6O3/c1-5-4-7(9)10-6(5)2-3-8/h2-4H,1H3
InChIKeyQZXOJNOLDJSAMX-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.57
Rot. Bonds1

About 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde

2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde (PubChem CID 131020232) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde
PubChem CID131020232
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde
SMILESCC1=CC(=O)OC1=CC=O
InChIInChI=1S/C7H6O3/c1-5-4-7(9)10-6(5)2-3-8/h2-4H,1H3
InChIKeyQZXOJNOLDJSAMX-UHFFFAOYSA-N
XLogP0.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one
CID 5476532
(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid
CID 100960526
(5Z)-5-(2,2-diethoxyethylidene)-4-methylfuran-2-one
CID 102286467
ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate
CID 13056247
3-methylfuran-2,5-dione;propane
CID 175032922
(3Z,7Z)-4,8-dimethyl-1,5-dioxocine-2,6-dione
CID 165356449
(2E)-2-(3-hydroxy-5-oxofuran-2-ylidene)acetic acid
CID 90472852
(5Z)-5-[(E)-5-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
CID 163012706
5-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
CID 85102409
(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one
CID 163186628
(5Z)-5-[2-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-yl]methoxy]ethylidene]-4-methylfuran-2-one
CID 71732265
3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione
CID 158694425

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde?
The IUPAC name of 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde (CID 131020232) is 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde?
The canonical SMILES for 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde is CC1=CC(=O)OC1=CC=O.
What is the InChIKey of 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde?
The InChIKey is QZXOJNOLDJSAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c1-5-4-7(9)10-6(5)2-3-8/h2-4H,1H3.
What are the key properties of 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde?
2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde has a molecular weight of 138.12 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde is sourced from PubChem (CID 131020232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).