1-(furan-2-yl)hept-6-yn-3-one

C11H12O2 — CID 105100759

IUPAC1-(furan-2-yl)hept-6-yn-3-one
SMILESC#CCCC(=O)CCc1ccco1
InChIInChI=1S/C11H12O2/c1-2-3-5-10(12)7-8-11-6-4-9-13-11/h1,4,6,9H,3,5,7-8H2
InChIKeyDKTGOXWJAMXLBU-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.19
Rot. Bonds5

About 1-(furan-2-yl)hept-6-yn-3-one

1-(furan-2-yl)hept-6-yn-3-one (PubChem CID 105100759) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(furan-2-yl)hept-6-yn-3-one.

Molecular Properties

Compound Name1-(furan-2-yl)hept-6-yn-3-one
PubChem CID105100759
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name1-(furan-2-yl)hept-6-yn-3-one
SMILESC#CCCC(=O)CCc1ccco1
InChIInChI=1S/C11H12O2/c1-2-3-5-10(12)7-8-11-6-4-9-13-11/h1,4,6,9H,3,5,7-8H2
InChIKeyDKTGOXWJAMXLBU-UHFFFAOYSA-N
XLogP2.19
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(furan-2-yl)hexane-2,4-dione
CID 155288881
1-(furan-2-yl)-5-methylhexan-3-one
CID 15073810
1-cyclobutyl-3-(furan-2-yl)propan-1-one
CID 105133720
1-(furan-2-yl)hept-6-yn-3-ol
CID 105098567
4-(furan-2-yl)-1-(4-iodophenyl)butan-2-one
CID 105103087
ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117
1-(4-tert-butylphenyl)-4-(furan-2-yl)butan-2-one
CID 105089444
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
4-(furan-2-yl)-1-thiophen-3-ylbutan-2-one
CID 61053856
1-phenyloct-7-yn-4-one
CID 105100787
2-bromoethyl 3-(furan-2-yl)propanoate
CID 174386659

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)hept-6-yn-3-one?
The IUPAC name of 1-(furan-2-yl)hept-6-yn-3-one (CID 105100759) is 1-(furan-2-yl)hept-6-yn-3-one.
What is the SMILES notation for 1-(furan-2-yl)hept-6-yn-3-one?
The canonical SMILES for 1-(furan-2-yl)hept-6-yn-3-one is C#CCCC(=O)CCc1ccco1.
What is the InChIKey of 1-(furan-2-yl)hept-6-yn-3-one?
The InChIKey is DKTGOXWJAMXLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-5-10(12)7-8-11-6-4-9-13-11/h1,4,6,9H,3,5,7-8H2.
What are the key properties of 1-(furan-2-yl)hept-6-yn-3-one?
1-(furan-2-yl)hept-6-yn-3-one has a molecular weight of 176.22 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)hept-6-yn-3-one is sourced from PubChem (CID 105100759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).