butyl 2,3-dihydro-1-benzofuran-3-carboxylate

C13H16O3 — CID 78960804

IUPACbutyl 2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCCOC(=O)C1COc2ccccc21
InChIInChI=1S/C13H16O3/c1-2-3-8-15-13(14)11-9-16-12-7-5-4-6-10(11)12/h4-7,11H,2-3,8-9H2,1H3
InChIKeyQQQHDZKMAFFLKJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.51
Rot. Bonds4

About butyl 2,3-dihydro-1-benzofuran-3-carboxylate

butyl 2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 78960804) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is butyl 2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namebutyl 2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID78960804
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebutyl 2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCCOC(=O)C1COc2ccccc21
InChIInChI=1S/C13H16O3/c1-2-3-8-15-13(14)11-9-16-12-7-5-4-6-10(11)12/h4-7,11H,2-3,8-9H2,1H3
InChIKeyQQQHDZKMAFFLKJ-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of butyl 2,3-dihydro-1-benzofuran-3-carboxylate (CID 78960804) is butyl 2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for butyl 2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for butyl 2,3-dihydro-1-benzofuran-3-carboxylate is CCCCOC(=O)C1COc2ccccc21.
What is the InChIKey of butyl 2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is QQQHDZKMAFFLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-8-15-13(14)11-9-16-12-7-5-4-6-10(11)12/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of butyl 2,3-dihydro-1-benzofuran-3-carboxylate?
butyl 2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 78960804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).