methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate

C12H16O5 — CID 106946556

IUPACmethyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CC(C)(C)OC)o1
InChIInChI=1S/C12H16O5/c1-12(2,16-4)7-8(13)9-5-6-10(17-9)11(14)15-3/h5-6H,7H2,1-4H3
InChIKeyJHPKOHHMZVMLMD-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.06
Rot. Bonds5

About methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate

methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate (PubChem CID 106946556) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate
PubChem CID106946556
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CC(C)(C)OC)o1
InChIInChI=1S/C12H16O5/c1-12(2,16-4)7-8(13)9-5-6-10(17-9)11(14)15-3/h5-6H,7H2,1-4H3
InChIKeyJHPKOHHMZVMLMD-UHFFFAOYSA-N
XLogP2.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[2-[(2-methylpropan-2-yl)oxy]acetyl]furan-2-carboxylate
CID 106946577
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
methyl 5-(4-chlorobutanoyl)furan-2-carboxylate
CID 20509854
(5-methoxycarbonylfuran-2-yl)methanetriolate
CID 59286378
5-[(2-methoxy-2-methylpropyl)carbamoyl]furan-2-carboxylic acid
CID 104764741
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
CID 21060435
methyl 5-(4-hydroxybut-2-en-2-yl)furan-2-carboxylate
CID 163195882
methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
CID 103260398
methyl 5-[1-hydroxy-1-(1-methylcyclopropyl)ethyl]furan-2-carboxylate
CID 106946238
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
ethane;methyl 5-pent-2-en-2-ylfuran-2-carboxylate
CID 91473500

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate (CID 106946556) is methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate is COC(=O)c1ccc(C(=O)CC(C)(C)OC)o1.
What is the InChIKey of methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate?
The InChIKey is JHPKOHHMZVMLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2,16-4)7-8(13)9-5-6-10(17-9)11(14)15-3/h5-6H,7H2,1-4H3.
What are the key properties of methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate?
methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate is sourced from PubChem (CID 106946556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).