6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one

C15H12O2 — CID 10263039

IUPAC6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one
SMILESO=c1cccc(C#CC#CC2=CCCCC2)o1
InChIInChI=1S/C15H12O2/c16-15-12-6-11-14(17-15)10-5-4-9-13-7-2-1-3-8-13/h6-7,11-12H,1-3,8H2
InChIKeyXJLKHSOVACIIDZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.50
Rot. Bonds

About 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one

6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one (PubChem CID 10263039) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one.

Molecular Properties

Compound Name6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one
PubChem CID10263039
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Name6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one
SMILESO=c1cccc(C#CC#CC2=CCCCC2)o1
InChIInChI=1S/C15H12O2/c16-15-12-6-11-14(17-15)10-5-4-9-13-7-2-1-3-8-13/h6-7,11-12H,1-3,8H2
InChIKeyXJLKHSOVACIIDZ-UHFFFAOYSA-N
XLogP2.50
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one?
The IUPAC name of 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one (CID 10263039) is 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one.
What is the SMILES notation for 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one?
The canonical SMILES for 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one is O=c1cccc(C#CC#CC2=CCCCC2)o1.
What is the InChIKey of 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one?
The InChIKey is XJLKHSOVACIIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2/c16-15-12-6-11-14(17-15)10-5-4-9-13-7-2-1-3-8-13/h6-7,11-12H,1-3,8H2.
What are the key properties of 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one?
6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one has a molecular weight of 224.26 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclohexen-1-yl)buta-1,3-diynyl]pyran-2-one is sourced from PubChem (CID 10263039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).