methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate

C8H10O4 — CID 89285740

IUPACmethyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C=O)C1
InChIInChI=1S/C8H10O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h4,6H,3H2,1-2H3
InChIKeyWDVKDPAAJAWUJJ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds2

About methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate

methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 89285740) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate
PubChem CID89285740
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C=O)C1
InChIInChI=1S/C8H10O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h4,6H,3H2,1-2H3
InChIKeyWDVKDPAAJAWUJJ-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate (CID 89285740) is methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate is COC(=O)C1=C(C)OC(C=O)C1.
What is the InChIKey of methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is WDVKDPAAJAWUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h4,6H,3H2,1-2H3.
What are the key properties of methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate?
methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-5-methyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 89285740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).