ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate

C10H16O5 — CID 13153939

IUPACethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate
SMILESCCOC(=O)C1=CC(C)C(OC)(OC)O1
InChIInChI=1S/C10H16O5/c1-5-14-9(11)8-6-7(2)10(12-3,13-4)15-8/h6-7H,5H2,1-4H3
InChIKeyLEEVERCFTXBLRW-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.05
Rot. Bonds4

About ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate

ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate (PubChem CID 13153939) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate
PubChem CID13153939
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate
SMILESCCOC(=O)C1=CC(C)C(OC)(OC)O1
InChIInChI=1S/C10H16O5/c1-5-14-9(11)8-6-7(2)10(12-3,13-4)15-8/h6-7H,5H2,1-4H3
InChIKeyLEEVERCFTXBLRW-UHFFFAOYSA-N
XLogP1.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate?
The IUPAC name of ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate (CID 13153939) is ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate?
The canonical SMILES for ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate is CCOC(=O)C1=CC(C)C(OC)(OC)O1.
What is the InChIKey of ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate?
The InChIKey is LEEVERCFTXBLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-14-9(11)8-6-7(2)10(12-3,13-4)15-8/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate?
ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate has a molecular weight of 216.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethoxy-3-methyl-3H-furan-5-carboxylate is sourced from PubChem (CID 13153939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).