ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate

C15H20O4 — CID 163379939

IUPACethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)oc2cc(C)c(O)cc12
InChIInChI=1S/C13H14O4.C2H6/c1-4-16-13(15)12-8(3)17-11-5-7(2)10(14)6-9(11)12;1-2/h5-6,14H,4H2,1-3H3;1-2H3
InChIKeyWQKPJVSQLAUHHK-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.96
Rot. Bonds2

About ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate

ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate (PubChem CID 163379939) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
PubChem CID163379939
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)oc2cc(C)c(O)cc12
InChIInChI=1S/C13H14O4.C2H6/c1-4-16-13(15)12-8(3)17-11-5-7(2)10(14)6-9(11)12;1-2/h5-6,14H,4H2,1-3H3;1-2H3
InChIKeyWQKPJVSQLAUHHK-UHFFFAOYSA-N
XLogP3.96
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate
CID 3664544
ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979397
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 170599447
ethyl 5-[(2,2-difluorocyclopropyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 170347607
CID 177038677
CID 177038677
ethyl 5-[acetyl-(2,4-dimethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992525
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate (CID 163379939) is ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate is CC.CCOC(=O)c1c(C)oc2cc(C)c(O)cc12.
What is the InChIKey of ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate?
The InChIKey is WQKPJVSQLAUHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4.C2H6/c1-4-16-13(15)12-8(3)17-11-5-7(2)10(14)6-9(11)12;1-2/h5-6,14H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate?
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 163379939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).