methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate

C15H20O4 — CID 62394211

IUPACmethyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C15H20O4/c1-9(2)13(15(17)18-3)14(16)11-4-5-12-10(8-11)6-7-19-12/h4-5,8-9,13-14,16H,6-7H2,1-3H3
InChIKeyXJCQZZKMRITBPG-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.10
Rot. Bonds4

About methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate

methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate (PubChem CID 62394211) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
PubChem CID62394211
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C15H20O4/c1-9(2)13(15(17)18-3)14(16)11-4-5-12-10(8-11)6-7-19-12/h4-5,8-9,13-14,16H,6-7H2,1-3H3
InChIKeyXJCQZZKMRITBPG-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
CID 116964483
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetamide
CID 62225836
methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate
CID 171864790
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxyethanol
CID 79567949
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]propanamide
CID 43777118
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride
CID 171240480
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)acetamide
CID 62541518
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]acetamide
CID 43754741
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171247194
1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 103454434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate (CID 62394211) is methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1ccc2c(c1)CCO2.
What is the InChIKey of methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate?
The InChIKey is XJCQZZKMRITBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(2)13(15(17)18-3)14(16)11-4-5-12-10(8-11)6-7-19-12/h4-5,8-9,13-14,16H,6-7H2,1-3H3.
What are the key properties of methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate?
methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate has a molecular weight of 264.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate is sourced from PubChem (CID 62394211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).