6-butoxy-3H-2-benzofuran-1-one

C12H14O3 — CID 70217112

IUPAC6-butoxy-3H-2-benzofuran-1-one
SMILESCCCCOc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C12H14O3/c1-2-3-6-14-10-5-4-9-8-15-12(13)11(9)7-10/h4-5,7H,2-3,6,8H2,1H3
InChIKeyVKLLMMRRQZIZKO-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.54
Rot. Bonds4

About 6-butoxy-3H-2-benzofuran-1-one

6-butoxy-3H-2-benzofuran-1-one (PubChem CID 70217112) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 6-butoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-butoxy-3H-2-benzofuran-1-one
PubChem CID70217112
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name6-butoxy-3H-2-benzofuran-1-one
SMILESCCCCOc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C12H14O3/c1-2-3-6-14-10-5-4-9-8-15-12(13)11(9)7-10/h4-5,7H,2-3,6,8H2,1H3
InChIKeyVKLLMMRRQZIZKO-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.54
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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Related Compounds

6-(dioctylamino)-3H-2-benzofuran-1-one
CID 56614723
5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
CID 137409909
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
5-propoxy-2-benzofuran-1,3-dione
CID 139672196
5-butoxy-3H-1,2-benzodioxole
CID 88819864
6-propoxy-3H-2-benzothiophen-1-one
CID 13370347
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne
CID 132583592
2-octadecoxytetracene-5,12-dione
CID 19812763
N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
CID 72557024

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-3H-2-benzofuran-1-one?
The IUPAC name of 6-butoxy-3H-2-benzofuran-1-one (CID 70217112) is 6-butoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-butoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 6-butoxy-3H-2-benzofuran-1-one is CCCCOc1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 6-butoxy-3H-2-benzofuran-1-one?
The InChIKey is VKLLMMRRQZIZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-3-6-14-10-5-4-9-8-15-12(13)11(9)7-10/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 6-butoxy-3H-2-benzofuran-1-one?
6-butoxy-3H-2-benzofuran-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 70217112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).