undec-9-yn-4-one

C11H18O — CID 104811869

IUPACundec-9-yn-4-one
SMILESCC#CCCCCC(=O)CCC
InChIInChI=1S/C11H18O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,6-10H2,1-2H3
InChIKeyCPTLUGKTTDWZOW-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.94
Rot. Bonds6

About undec-9-yn-4-one

undec-9-yn-4-one (PubChem CID 104811869) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is undec-9-yn-4-one.

Molecular Properties

Compound Nameundec-9-yn-4-one
PubChem CID104811869
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Nameundec-9-yn-4-one
SMILESCC#CCCCCC(=O)CCC
InChIInChI=1S/C11H18O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,6-10H2,1-2H3
InChIKeyCPTLUGKTTDWZOW-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

non-7-yn-3-one
CID 23240695
tridecane-4,10-dione
CID 158766358
10-bromodec-8-yn-4-one
CID 20765013
tridecane-4,9-dione
CID 166698782
non-7-ynoic acid
CID 549239
acetic acid;oct-2-yne
CID 175336936
1-hydroxynon-7-yn-4-one
CID 106677619
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672
10-oxohexadec-2-ynoic acid
CID 123950800
methanamine;nonan-4-one
CID 174439685
1-hydroxyundecane-3,8-dione
CID 134266398

Frequently Asked Questions

What is the IUPAC name of undec-9-yn-4-one?
The IUPAC name of undec-9-yn-4-one (CID 104811869) is undec-9-yn-4-one.
What is the SMILES notation for undec-9-yn-4-one?
The canonical SMILES for undec-9-yn-4-one is CC#CCCCCC(=O)CCC.
What is the InChIKey of undec-9-yn-4-one?
The InChIKey is CPTLUGKTTDWZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,6-10H2,1-2H3.
What are the key properties of undec-9-yn-4-one?
undec-9-yn-4-one has a molecular weight of 166.26 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for undec-9-yn-4-one is sourced from PubChem (CID 104811869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).