6-pent-3-ynoxy-1-benzofuran-3-one

C13H12O3 — CID 104807818

IUPAC6-pent-3-ynoxy-1-benzofuran-3-one
SMILESCC#CCCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C13H12O3/c1-2-3-4-7-15-10-5-6-11-12(14)9-16-13(11)8-10/h5-6,8H,4,7,9H2,1H3
InChIKeyVNWOVWMYSOOIPA-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.05
Rot. Bonds3

About 6-pent-3-ynoxy-1-benzofuran-3-one

6-pent-3-ynoxy-1-benzofuran-3-one (PubChem CID 104807818) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 6-pent-3-ynoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name6-pent-3-ynoxy-1-benzofuran-3-one
PubChem CID104807818
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name6-pent-3-ynoxy-1-benzofuran-3-one
SMILESCC#CCCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C13H12O3/c1-2-3-4-7-15-10-5-6-11-12(14)9-16-13(11)8-10/h5-6,8H,4,7,9H2,1H3
InChIKeyVNWOVWMYSOOIPA-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3,3-dimethylbutoxy)-1-benzofuran-3-one
CID 55025234
6-(2-propoxyethoxy)-1-benzofuran-3-one
CID 106452922
3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
CID 16776711
6-(5-oxohexoxy)-1-benzofuran-3-one
CID 62033271
6-methoxy-1-benzofuran-3-one
CID 585368
ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate
CID 43516984
6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one
CID 63097111
6-[2-(1,3-dioxan-2-yl)ethoxy]-1-benzofuran-3-one
CID 66474358
N-ethyl-3-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63094835
2-[(3-oxo-1-benzofuran-6-yl)oxy]acetamide
CID 60772542
6-[(4-ethylphenyl)methoxy]-1-benzofuran-3-one
CID 63097467
6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one
CID 79395503

Frequently Asked Questions

What is the IUPAC name of 6-pent-3-ynoxy-1-benzofuran-3-one?
The IUPAC name of 6-pent-3-ynoxy-1-benzofuran-3-one (CID 104807818) is 6-pent-3-ynoxy-1-benzofuran-3-one.
What is the SMILES notation for 6-pent-3-ynoxy-1-benzofuran-3-one?
The canonical SMILES for 6-pent-3-ynoxy-1-benzofuran-3-one is CC#CCCOc1ccc2c(c1)OCC2=O.
What is the InChIKey of 6-pent-3-ynoxy-1-benzofuran-3-one?
The InChIKey is VNWOVWMYSOOIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-2-3-4-7-15-10-5-6-11-12(14)9-16-13(11)8-10/h5-6,8H,4,7,9H2,1H3.
What are the key properties of 6-pent-3-ynoxy-1-benzofuran-3-one?
6-pent-3-ynoxy-1-benzofuran-3-one has a molecular weight of 216.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pent-3-ynoxy-1-benzofuran-3-one is sourced from PubChem (CID 104807818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).