undec-6-yn-5-one

C11H18O — CID 11240698

IUPACundec-6-yn-5-one
SMILESCCCCC#CC(=O)CCCC
InChIInChI=1S/C11H18O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-7,9H2,1-2H3
InChIKeyYUVPMURKSQFVAJ-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.94
Rot. Bonds5

About undec-6-yn-5-one

undec-6-yn-5-one (PubChem CID 11240698) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is undec-6-yn-5-one.

Molecular Properties

Compound Nameundec-6-yn-5-one
PubChem CID11240698
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Nameundec-6-yn-5-one
SMILESCCCCC#CC(=O)CCCC
InChIInChI=1S/C11H18O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-7,9H2,1-2H3
InChIKeyYUVPMURKSQFVAJ-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of undec-6-yn-5-one?
The IUPAC name of undec-6-yn-5-one (CID 11240698) is undec-6-yn-5-one.
What is the SMILES notation for undec-6-yn-5-one?
The canonical SMILES for undec-6-yn-5-one is CCCCC#CC(=O)CCCC.
What is the InChIKey of undec-6-yn-5-one?
The InChIKey is YUVPMURKSQFVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-7,9H2,1-2H3.
What are the key properties of undec-6-yn-5-one?
undec-6-yn-5-one has a molecular weight of 166.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for undec-6-yn-5-one is sourced from PubChem (CID 11240698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).