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

C9H14O5 — CID 13153938

IUPACethyl 2,2-dimethoxy-3H-furan-5-carboxylate
SMILESCCOC(=O)C1=CCC(OC)(OC)O1
InChIInChI=1S/C9H14O5/c1-4-13-8(10)7-5-6-9(11-2,12-3)14-7/h5H,4,6H2,1-3H3
InChIKeyQLGKDNAKGUBFTF-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.80
Rot. Bonds4

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

ethyl 2,2-dimethoxy-3H-furan-5-carboxylate (PubChem CID 13153938) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethyl 2,2-dimethoxy-3H-furan-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethoxy-3H-furan-5-carboxylate
PubChem CID13153938
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nameethyl 2,2-dimethoxy-3H-furan-5-carboxylate
SMILESCCOC(=O)C1=CCC(OC)(OC)O1
InChIInChI=1S/C9H14O5/c1-4-13-8(10)7-5-6-9(11-2,12-3)14-7/h5H,4,6H2,1-3H3
InChIKeyQLGKDNAKGUBFTF-UHFFFAOYSA-N
XLogP0.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.80
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-3H-furan-5-carboxylate?
The IUPAC name of ethyl 2,2-dimethoxy-3H-furan-5-carboxylate (CID 13153938) is ethyl 2,2-dimethoxy-3H-furan-5-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethoxy-3H-furan-5-carboxylate?
The canonical SMILES for ethyl 2,2-dimethoxy-3H-furan-5-carboxylate is CCOC(=O)C1=CCC(OC)(OC)O1.
What is the InChIKey of ethyl 2,2-dimethoxy-3H-furan-5-carboxylate?
The InChIKey is QLGKDNAKGUBFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-13-8(10)7-5-6-9(11-2,12-3)14-7/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 2,2-dimethoxy-3H-furan-5-carboxylate?
ethyl 2,2-dimethoxy-3H-furan-5-carboxylate has a molecular weight of 202.21 g/mol, XLogP of 0.80, 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-3H-furan-5-carboxylate is sourced from PubChem (CID 13153938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).