methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate

C15H20O4 — CID 64512701

IUPACmethyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H20O4/c1-9(14(17)18-4)12(16)11-7-5-6-10-8-15(2,3)19-13(10)11/h5-7,9,12,16H,8H2,1-4H3
InChIKeyUIEJJNCACZAEOZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.24
Rot. Bonds3

About methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate

methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate (PubChem CID 64512701) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
PubChem CID64512701
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H20O4/c1-9(14(17)18-4)12(16)11-7-5-6-10-8-15(2,3)19-13(10)11/h5-7,9,12,16H,8H2,1-4H3
InChIKeyUIEJJNCACZAEOZ-UHFFFAOYSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
CID 64507724
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
CID 64507467
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
CID 83043675
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244
2-(cyclopropylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64507723
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035139
(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol
CID 64506367
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propylamino)ethanol
CID 64512125
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-propan-2-ylurea
CID 134105455
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-ethoxyethanamine
CID 66073414

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate (CID 64512701) is methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate is COC(=O)C(C)C(O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate?
The InChIKey is UIEJJNCACZAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(14(17)18-4)12(16)11-7-5-6-10-8-15(2,3)19-13(10)11/h5-7,9,12,16H,8H2,1-4H3.
What are the key properties of methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate?
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate has a molecular weight of 264.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 64512701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).