methyl 4-formyl-5-methylfuran-2-carboxylate

C8H8O4 — CID 15503958

IUPACmethyl 4-formyl-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(C=O)c(C)o1
InChIInChI=1S/C8H8O4/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3-4H,1-2H3
InChIKeyLJIHJAZSANRVHB-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.19
Rot. Bonds2

About methyl 4-formyl-5-methylfuran-2-carboxylate

methyl 4-formyl-5-methylfuran-2-carboxylate (PubChem CID 15503958) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is methyl 4-formyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-5-methylfuran-2-carboxylate
PubChem CID15503958
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Namemethyl 4-formyl-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(C=O)c(C)o1
InChIInChI=1S/C8H8O4/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3-4H,1-2H3
InChIKeyLJIHJAZSANRVHB-UHFFFAOYSA-N
XLogP1.19
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-formyl-5-methylfuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-Dimethyl furan-2,5-dicarboxylate
CID 303530
5-(Methoxymethyl)-2-furaldehyde
CID 74711
5-Acetoxymethyl-2-furaldehyde
CID 66349
Methyl 3-methyl-2-furoate
CID 350231
1-(3-Methyl-2-furanyl)ethanone
CID 12281224
Methyl 5-(2-phenyleth-1-ynyl)-2-furoate
CID 683988
4-Acetylphenyl furan-2-carboxylate
CID 746500
3-Methyl-5-(phenoxymethyl)furan-2-carboxylic acid
CID 774802
Ethyl 3-(furan-3-yl)-3-oxopropanoate
CID 336409
Methyl 5-methyl-2-furancarboxylate
CID 137628
Diethyl 2,5-furandicarboxylate
CID 597465
4,5-Dimethyl-2-furaldehyde
CID 643406

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-formyl-5-methylfuran-2-carboxylate (CID 15503958) is methyl 4-formyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-formyl-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-formyl-5-methylfuran-2-carboxylate is COC(=O)c1cc(C=O)c(C)o1.
What is the InChIKey of methyl 4-formyl-5-methylfuran-2-carboxylate?
The InChIKey is LJIHJAZSANRVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3-4H,1-2H3.
What are the key properties of methyl 4-formyl-5-methylfuran-2-carboxylate?
methyl 4-formyl-5-methylfuran-2-carboxylate has a molecular weight of 168.15 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 15503958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).