ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

C11H16O3 — CID 11715344

IUPACethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OCCC2CCC1
InChIInChI=1S/C11H16O3/c1-2-13-11(12)9-5-3-4-8-6-7-14-10(8)9/h8H,2-7H2,1H3
InChIKeyCAASQYFMTOCUAV-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds2

About ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (PubChem CID 11715344) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
PubChem CID11715344
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OCCC2CCC1
InChIInChI=1S/C11H16O3/c1-2-13-11(12)9-5-3-4-8-6-7-14-10(8)9/h8H,2-7H2,1H3
InChIKeyCAASQYFMTOCUAV-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The IUPAC name of ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (CID 11715344) is ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is CCOC(=O)C1=C2OCCC2CCC1.
What is the InChIKey of ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The InChIKey is CAASQYFMTOCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-13-11(12)9-5-3-4-8-6-7-14-10(8)9/h8H,2-7H2,1H3.
What are the key properties of ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 11715344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).