[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate

C14H16O3 — CID 70250280

IUPAC[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1ccc2oc(CC(C)C)cc2c1
InChIInChI=1S/C14H16O3/c1-9(2)6-13-8-11-7-12(16-10(3)15)4-5-14(11)17-13/h4-5,7-9H,6H2,1-3H3
InChIKeyVVMXHYQTJKFQBZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.56
Rot. Bonds3

About [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate

[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate (PubChem CID 70250280) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate
PubChem CID70250280
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1ccc2oc(CC(C)C)cc2c1
InChIInChI=1S/C14H16O3/c1-9(2)6-13-8-11-7-12(16-10(3)15)4-5-14(11)17-13/h4-5,7-9H,6H2,1-3H3
InChIKeyVVMXHYQTJKFQBZ-UHFFFAOYSA-N
XLogP3.56
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-acetyloxy-2-oxochromene-3-carboxylate
CID 170530361
(3-nitro-2-oxochromen-6-yl) acetate
CID 10014936
(2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
CID 120510946
3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
CID 28909756
[3-methyl-5-(2-methylpropyl)phenyl] acetate
CID 118269385
N-[(5-methoxy-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65440527
[3-methyl-4-(2-methylpropyl)phenyl] propanoate
CID 151861053
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
CID 175493063
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706
1-[5-[(2S)-1-(ethylamino)propan-2-yl]oxy-1-benzofuran-2-yl]ethanone
CID 142327542
(6-hydroxyanthracen-2-yl) acetate
CID 58800514

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate?
The IUPAC name of [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate (CID 70250280) is [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate?
The canonical SMILES for [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate is CC(=O)Oc1ccc2oc(CC(C)C)cc2c1.
What is the InChIKey of [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate?
The InChIKey is VVMXHYQTJKFQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(2)6-13-8-11-7-12(16-10(3)15)4-5-14(11)17-13/h4-5,7-9H,6H2,1-3H3.
What are the key properties of [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate?
[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate has a molecular weight of 232.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 70250280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).