ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate

C8H10O4 — CID 10986688

IUPACethyl 3-methyl-5-oxo-2H-furan-2-carboxylate
SMILESCCOC(=O)C1OC(=O)C=C1C
InChIInChI=1S/C8H10O4/c1-3-11-8(10)7-5(2)4-6(9)12-7/h4,7H,3H2,1-2H3
InChIKeyZQJVPCWPSGDNRD-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds2

About ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate

ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate (PubChem CID 10986688) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-oxo-2H-furan-2-carboxylate
PubChem CID10986688
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameethyl 3-methyl-5-oxo-2H-furan-2-carboxylate
SMILESCCOC(=O)C1OC(=O)C=C1C
InChIInChI=1S/C8H10O4/c1-3-11-8(10)7-5(2)4-6(9)12-7/h4,7H,3H2,1-2H3
InChIKeyZQJVPCWPSGDNRD-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

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Related Compounds

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CID 155820495
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methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
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ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
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ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
CID 67521184
ethyl 2,6-dihydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate (CID 10986688) is ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate is CCOC(=O)C1OC(=O)C=C1C.
What is the InChIKey of ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate?
The InChIKey is ZQJVPCWPSGDNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-11-8(10)7-5(2)4-6(9)12-7/h4,7H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate?
ethyl 3-methyl-5-oxo-2H-furan-2-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 ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate is sourced from PubChem (CID 10986688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).