methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate

C15H20O4 — CID 64507467

IUPACmethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
SMILESCOC(=O)CCC(O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H20O4/c1-15(2)9-10-5-4-6-11(14(10)19-15)12(16)7-8-13(17)18-3/h4-6,12,16H,7-9H2,1-3H3
InChIKeyJTBXXQKGEZPXFJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.39
Rot. Bonds4

About methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate

methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate (PubChem CID 64507467) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
PubChem CID64507467
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
SMILESCOC(=O)CCC(O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H20O4/c1-15(2)9-10-5-4-6-11(14(10)19-15)12(16)7-8-13(17)18-3/h4-6,12,16H,7-9H2,1-3H3
InChIKeyJTBXXQKGEZPXFJ-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035139
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propylamino)ethanol
CID 64512125
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
CID 64507724
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(furan-2-yl)ethanol
CID 83171234
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
CID 83043675
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2,2,2-trifluoroethylamino)ethanol
CID 64510371
3-amino-1-(2,2-dimethyl-3,4-dihydrochromen-8-yl)propan-1-ol
CID 84698810
2-(cyclopropylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64507723
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate?
The IUPAC name of methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate (CID 64507467) is methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate.
What is the SMILES notation for methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate?
The canonical SMILES for methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate is COC(=O)CCC(O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate?
The InChIKey is JTBXXQKGEZPXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2)9-10-5-4-6-11(14(10)19-15)12(16)7-8-13(17)18-3/h4-6,12,16H,7-9H2,1-3H3.
What are the key properties of methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate?
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate has a molecular weight of 264.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate is sourced from PubChem (CID 64507467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).