1-(5-methylfuran-2-yl)hex-5-yn-1-one

C11H12O2 — CID 115798391

IUPAC1-(5-methylfuran-2-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1ccc(C)o1
InChIInChI=1S/C11H12O2/c1-3-4-5-6-10(12)11-8-7-9(2)13-11/h1,7-8H,4-6H2,2H3
InChIKeyYQRCBBSOVLKVTR-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.57
Rot. Bonds4

About 1-(5-methylfuran-2-yl)hex-5-yn-1-one

1-(5-methylfuran-2-yl)hex-5-yn-1-one (PubChem CID 115798391) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(5-methylfuran-2-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(5-methylfuran-2-yl)hex-5-yn-1-one
PubChem CID115798391
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name1-(5-methylfuran-2-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1ccc(C)o1
InChIInChI=1S/C11H12O2/c1-3-4-5-6-10(12)11-8-7-9(2)13-11/h1,7-8H,4-6H2,2H3
InChIKeyYQRCBBSOVLKVTR-UHFFFAOYSA-N
XLogP2.57
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-2-yl)hex-5-yn-1-one?
The IUPAC name of 1-(5-methylfuran-2-yl)hex-5-yn-1-one (CID 115798391) is 1-(5-methylfuran-2-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(5-methylfuran-2-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(5-methylfuran-2-yl)hex-5-yn-1-one is C#CCCCC(=O)c1ccc(C)o1.
What is the InChIKey of 1-(5-methylfuran-2-yl)hex-5-yn-1-one?
The InChIKey is YQRCBBSOVLKVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-4-5-6-10(12)11-8-7-9(2)13-11/h1,7-8H,4-6H2,2H3.
What are the key properties of 1-(5-methylfuran-2-yl)hex-5-yn-1-one?
1-(5-methylfuran-2-yl)hex-5-yn-1-one has a molecular weight of 176.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-2-yl)hex-5-yn-1-one is sourced from PubChem (CID 115798391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).