2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C12H18O3 — CID 12849129

IUPAC2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCCCOC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-2-3-7-14-12-8-9-10(13)5-4-6-11(9)15-12/h12H,2-8H2,1H3
InChIKeyLBHQHBYHHOLBTC-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.56
Rot. Bonds4

About 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 12849129) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID12849129
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCCCOC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-2-3-7-14-12-8-9-10(13)5-4-6-11(9)15-12/h12H,2-8H2,1H3
InChIKeyLBHQHBYHHOLBTC-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.56
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 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 12849129) is 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CCCCOC1CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is LBHQHBYHHOLBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-7-14-12-8-9-10(13)5-4-6-11(9)15-12/h12H,2-8H2,1H3.
What are the key properties of 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 12849129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).