trideca-6,12-diyn-2-one

C13H18O — CID 14736662

IUPACtrideca-6,12-diyn-2-one
SMILESC#CCCCCC#CCCCC(C)=O
InChIInChI=1S/C13H18O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h1H,4-7,10-12H2,2H3
InChIKeyOUXWDHNPLDBUGH-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.94
Rot. Bonds6

About trideca-6,12-diyn-2-one

trideca-6,12-diyn-2-one (PubChem CID 14736662) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is trideca-6,12-diyn-2-one.

Molecular Properties

Compound Nametrideca-6,12-diyn-2-one
PubChem CID14736662
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Nametrideca-6,12-diyn-2-one
SMILESC#CCCCCC#CCCCC(C)=O
InChIInChI=1S/C13H18O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h1H,4-7,10-12H2,2H3
InChIKeyOUXWDHNPLDBUGH-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
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

9-oxodec-4-ynoic acid
CID 12893740
hept-6-yn-2-one;methane;toluene
CID 159521930
14-oxopentadec-10-ynoic acid
CID 21432369
9-methyldec-7-yn-2-one
CID 133056852
2-methylhept-1-en-6-yne
CID 10396805
undeca-5,10-diyn-1-ol
CID 3442451
methyl 7-oxooct-2-ynoate
CID 10352074
acetic acid;hept-6-yn-1-ol
CID 71329694
methyl undeca-2,10-diynoate
CID 125474899
heptadec-16-ynoic acid
CID 5312626
tetradec-13-ynamide
CID 19767571
(E)-hexadec-3-en-15-yne-2,5-dione
CID 44613167

Frequently Asked Questions

What is the IUPAC name of trideca-6,12-diyn-2-one?
The IUPAC name of trideca-6,12-diyn-2-one (CID 14736662) is trideca-6,12-diyn-2-one.
What is the SMILES notation for trideca-6,12-diyn-2-one?
The canonical SMILES for trideca-6,12-diyn-2-one is C#CCCCCC#CCCCC(C)=O.
What is the InChIKey of trideca-6,12-diyn-2-one?
The InChIKey is OUXWDHNPLDBUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h1H,4-7,10-12H2,2H3.
What are the key properties of trideca-6,12-diyn-2-one?
trideca-6,12-diyn-2-one has a molecular weight of 190.29 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 trideca-6,12-diyn-2-one is sourced from PubChem (CID 14736662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).