dodec-1-yn-4-one

C12H20O — CID 114961959

IUPACdodec-1-yn-4-one
SMILESC#CCC(=O)CCCCCCCC
InChIInChI=1S/C12H20O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h2H,3,5-11H2,1H3
InChIKeyUVVNWNWNIXBJHM-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.33
Rot. Bonds8

About dodec-1-yn-4-one

dodec-1-yn-4-one (PubChem CID 114961959) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is dodec-1-yn-4-one.

Molecular Properties

Compound Namedodec-1-yn-4-one
PubChem CID114961959
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Namedodec-1-yn-4-one
SMILESC#CCC(=O)CCCCCCCC
InChIInChI=1S/C12H20O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h2H,3,5-11H2,1H3
InChIKeyUVVNWNWNIXBJHM-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.33
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

hexadec-1-yn-4-one
CID 170548739
nonadec-18-yn-8-one
CID 142782006
3-oxoicosanenitrile
CID 86112525
octacosan-8-one
CID 86052342
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentacosan-7-one
CID 54551687
1-(prop-2-ynylamino)undecan-2-one
CID 116589334
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of dodec-1-yn-4-one?
The IUPAC name of dodec-1-yn-4-one (CID 114961959) is dodec-1-yn-4-one.
What is the SMILES notation for dodec-1-yn-4-one?
The canonical SMILES for dodec-1-yn-4-one is C#CCC(=O)CCCCCCCC.
What is the InChIKey of dodec-1-yn-4-one?
The InChIKey is UVVNWNWNIXBJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h2H,3,5-11H2,1H3.
What are the key properties of dodec-1-yn-4-one?
dodec-1-yn-4-one has a molecular weight of 180.29 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-yn-4-one is sourced from PubChem (CID 114961959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).