ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate

C13H18O4 — CID 10728619

IUPACethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)C1CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C13H18O4/c1-4-16-12(15)10-5-8-9(14)6-13(2,3)7-11(8)17-10/h10H,4-7H2,1-3H3
InChIKeyUUOWOLURNOLHDA-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds2

About ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate

ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate (PubChem CID 10728619) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate
PubChem CID10728619
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)C1CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C13H18O4/c1-4-16-12(15)10-5-8-9(14)6-13(2,3)7-11(8)17-10/h10H,4-7H2,1-3H3
InChIKeyUUOWOLURNOLHDA-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate (CID 10728619) is ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate is CCOC(=O)C1CC2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate?
The InChIKey is UUOWOLURNOLHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-16-12(15)10-5-8-9(14)6-13(2,3)7-11(8)17-10/h10H,4-7H2,1-3H3.
What are the key properties of ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate?
ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10728619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).