methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate

C13H14O3 — CID 134963352

IUPACmethyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
SMILESC=CCC1(C(=O)OC)COc2ccccc21
InChIInChI=1S/C13H14O3/c1-3-8-13(12(14)15-2)9-16-11-7-5-4-6-10(11)13/h3-7H,1,8-9H2,2H3
InChIKeyNZEZDXVTUNYCHV-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.07
Rot. Bonds3

About methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate

methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate (PubChem CID 134963352) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
PubChem CID134963352
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
SMILESC=CCC1(C(=O)OC)COc2ccccc21
InChIInChI=1S/C13H14O3/c1-3-8-13(12(14)15-2)9-16-11-7-5-4-6-10(11)13/h3-7H,1,8-9H2,2H3
InChIKeyNZEZDXVTUNYCHV-UHFFFAOYSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.07
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

3-methyl-3-prop-2-enyl-2H-1-benzofuran
CID 101045859
methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524498
4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid
CID 107010601
methyl 2-[(4R)-4-methyl-2,3-dihydrochromen-4-yl]acetate
CID 138979814
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
CID 45098783
3-methyl-3-[2-(3-methyl-2H-1-benzofuran-3-yl)ethyl]-2H-1-benzofuran
CID 132561835
(3R)-3-(2-methoxyphenyl)-2H-1-benzofuran-3-ol
CID 154718242
3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid
CID 158235546
2-(3-fluoro-2H-1-benzofuran-3-yl)acetic acid
CID 83818671
methyl 7-hydroxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 14546673
methyl 2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohept-2-ene-1-carboxylate
CID 11324801
methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
CID 10635081

Frequently Asked Questions

What is the IUPAC name of methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate (CID 134963352) is methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate is C=CCC1(C(=O)OC)COc2ccccc21.
What is the InChIKey of methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate?
The InChIKey is NZEZDXVTUNYCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-8-13(12(14)15-2)9-16-11-7-5-4-6-10(11)13/h3-7H,1,8-9H2,2H3.
What are the key properties of methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate?
methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 134963352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).