5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate

C12H16O5 — CID 175135837

IUPAC5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate
SMILESCOC(=O)CCC(C)=O.Cc1ccc(C=O)o1
InChIInChI=1S/C6H10O3.C6H6O2/c1-5(7)3-4-6(8)9-2;1-5-2-3-6(4-7)8-5/h3-4H2,1-2H3;2-4H,1H3
InChIKeyIUCRFFRBHVTAGK-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.93
Rot. Bonds4

About 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate

5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate (PubChem CID 175135837) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate.

Molecular Properties

Compound Name5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate
PubChem CID175135837
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate
SMILESCOC(=O)CCC(C)=O.Cc1ccc(C=O)o1
InChIInChI=1S/C6H10O3.C6H6O2/c1-5(7)3-4-6(8)9-2;1-5-2-3-6(4-7)8-5/h3-4H2,1-2H3;2-4H,1H3
InChIKeyIUCRFFRBHVTAGK-UHFFFAOYSA-N
XLogP1.93
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;5-methylfuran-2-carbaldehyde
CID 144843774
methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate
CID 63803732
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
5-[2-(5-methylfuran-2-yl)ethenyl]furan-2-carbaldehyde
CID 71371005
10-(5-methylfuran-2-yl)decane-2,5,8-trione
CID 154620502
methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
CID 14357301
(Z)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enal
CID 131388064
furan-2-carbaldehyde;hydroxymethyl 4-oxopentanoate
CID 126623530
methyl 2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1315037
5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran
CID 159391992
deuterio(fluoro)methane;2,5-dimethylfuran;hexane-2,5-dione;methane;molecular hydrogen
CID 159933165

Frequently Asked Questions

What is the IUPAC name of 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate?
The IUPAC name of 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate (CID 175135837) is 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate.
What is the SMILES notation for 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate?
The canonical SMILES for 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate is COC(=O)CCC(C)=O.Cc1ccc(C=O)o1.
What is the InChIKey of 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate?
The InChIKey is IUCRFFRBHVTAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H6O2/c1-5(7)3-4-6(8)9-2;1-5-2-3-6(4-7)8-5/h3-4H2,1-2H3;2-4H,1H3.
What are the key properties of 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate?
5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate has a molecular weight of 240.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylfuran-2-carbaldehyde;methyl 4-oxopentanoate is sourced from PubChem (CID 175135837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).