[2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate

C14H17BrO3 — CID 14856379

IUPAC[2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CC(CBr)O2
InChIInChI=1S/C14H17BrO3/c1-7-8(2)14-12(5-11(6-15)18-14)9(3)13(7)17-10(4)16/h11H,5-6H2,1-4H3
InChIKeyAAJKGBGVSUGMLV-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.24
Rot. Bonds2

About [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate

[2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate (PubChem CID 14856379) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate
PubChem CID14856379
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name[2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CC(CBr)O2
InChIInChI=1S/C14H17BrO3/c1-7-8(2)14-12(5-11(6-15)18-14)9(3)13(7)17-10(4)16/h11H,5-6H2,1-4H3
InChIKeyAAJKGBGVSUGMLV-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate?
The IUPAC name of [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate (CID 14856379) is [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate?
The canonical SMILES for [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CC(CBr)O2.
What is the InChIKey of [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate?
The InChIKey is AAJKGBGVSUGMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-7-8(2)14-12(5-11(6-15)18-14)9(3)13(7)17-10(4)16/h11H,5-6H2,1-4H3.
What are the key properties of [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate?
[2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate has a molecular weight of 313.19 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 14856379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).