methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate

C12H18O5 — CID 134907668

IUPACmethyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(COC(C)C)OC1=O
InChIInChI=1S/C12H18O5/c1-7(2)16-6-12(4)8(3)9(10(13)15-5)11(14)17-12/h7H,6H2,1-5H3
InChIKeySXWRPPRCITVXFQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds4

About methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate

methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate (PubChem CID 134907668) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate
PubChem CID134907668
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(COC(C)C)OC1=O
InChIInChI=1S/C12H18O5/c1-7(2)16-6-12(4)8(3)9(10(13)15-5)11(14)17-12/h7H,6H2,1-5H3
InChIKeySXWRPPRCITVXFQ-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate (CID 134907668) is methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate is COC(=O)C1=C(C)C(C)(COC(C)C)OC1=O.
What is the InChIKey of methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate?
The InChIKey is SXWRPPRCITVXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(2)16-6-12(4)8(3)9(10(13)15-5)11(14)17-12/h7H,6H2,1-5H3.
What are the key properties of methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate?
methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate is sourced from PubChem (CID 134907668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).