methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate

C14H16O3 — CID 46844484

IUPACmethyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
SMILESC=C(C)C1(C)Cc2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C14H16O3/c1-9(2)14(3)8-11-7-10(13(15)16-4)5-6-12(11)17-14/h5-7H,1,8H2,2-4H3
InChIKeyBZQYJKSTCPPJHO-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.74
Rot. Bonds2

About methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate

methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate (PubChem CID 46844484) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
PubChem CID46844484
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
SMILESC=C(C)C1(C)Cc2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C14H16O3/c1-9(2)14(3)8-11-7-10(13(15)16-4)5-6-12(11)17-14/h5-7H,1,8H2,2-4H3
InChIKeyBZQYJKSTCPPJHO-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
CID 44567192
(2S)-6-methoxy-2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran
CID 16726534
6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
CID 126646074
(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid
CID 20776880
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
CID 142688065
dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane
CID 145338198
methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate
CID 132988617
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate (CID 46844484) is methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate is C=C(C)C1(C)Cc2cc(C(=O)OC)ccc2O1.
What is the InChIKey of methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate?
The InChIKey is BZQYJKSTCPPJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(2)14(3)8-11-7-10(13(15)16-4)5-6-12(11)17-14/h5-7H,1,8H2,2-4H3.
What are the key properties of methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate?
methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 46844484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).