(2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal

C9H10O4 — CID 144740933

IUPAC(2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal
SMILESCOC1=C(C)C(=O)O/C1=C(\C)C=O
InChIInChI=1S/C9H10O4/c1-5(4-10)7-8(12-3)6(2)9(11)13-7/h4H,1-3H3/b7-5+
InChIKeySTUSAGVCHFGZHR-FNORWQNLSA-N
MW182.17 g/mol
LogP0.94
Rot. Bonds2

About (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal

(2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal (PubChem CID 144740933) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal.

Molecular Properties

Compound Name(2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal
PubChem CID144740933
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal
SMILESCOC1=C(C)C(=O)O/C1=C(\C)C=O
InChIInChI=1S/C9H10O4/c1-5(4-10)7-8(12-3)6(2)9(11)13-7/h4H,1-3H3/b7-5+
InChIKeySTUSAGVCHFGZHR-FNORWQNLSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-ethoxy-5-(iodomethylidene)-3-methylfuran-2-one
CID 102166722
tert-butyl (2Z)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10610942
methyl (2Z)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10631804
tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10729602
ethyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10846851
(2Z)-2-(3-methoxy-5-oxofuran-2-ylidene)acetaldehyde
CID 14943212
3-methoxy-4-methyl-2H-furan-5-one
CID 11815368
(2-Acetyloxy-3-methyl-4-oxobut-2-enyl) acetate
CID 56636007
3,6-Dimethylfuro[3,2-b]furan-2,5-dione
CID 68026772
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,3-dimethylbut-2-enoate
CID 71195037
[(Z)-2-acetyloxy-3-methyl-4-oxobut-2-enyl] acetate
CID 88668576
3,6-dimethyl-2H-furo[3,2-b]furan-5-one
CID 145331546

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal?
The IUPAC name of (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal (CID 144740933) is (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal.
What is the SMILES notation for (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal?
The canonical SMILES for (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal is COC1=C(C)C(=O)O/C1=C(\C)C=O.
What is the InChIKey of (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal?
The InChIKey is STUSAGVCHFGZHR-FNORWQNLSA-N. The full InChI is InChI=1S/C9H10O4/c1-5(4-10)7-8(12-3)6(2)9(11)13-7/h4H,1-3H3/b7-5+.
What are the key properties of (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal?
(2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal has a molecular weight of 182.17 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal is sourced from PubChem (CID 144740933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).