dodeca-5,7-diyn-4-one

C12H16O — CID 125494229

IUPACdodeca-5,7-diyn-4-one
SMILESCCCCC#CC#CC(=O)CCC
InChIInChI=1S/C12H16O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-6,10H2,1-2H3
InChIKeyRAZIWQQQCQSWDB-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.55
Rot. Bonds4

About dodeca-5,7-diyn-4-one

dodeca-5,7-diyn-4-one (PubChem CID 125494229) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is dodeca-5,7-diyn-4-one.

Molecular Properties

Compound Namedodeca-5,7-diyn-4-one
PubChem CID125494229
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Namedodeca-5,7-diyn-4-one
SMILESCCCCC#CC#CC(=O)CCC
InChIInChI=1S/C12H16O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-6,10H2,1-2H3
InChIKeyRAZIWQQQCQSWDB-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.55
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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Related Compounds

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non-4-yn-3-one
CID 10887980
docosa-4,6-diynoic acid
CID 155657987
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
octadeca-8,10-diynoic acid
CID 5312666
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CID 86161368
hexacosa-11,13-diynoic acid
CID 71349846
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hentriaconta-12,14-diynoic acid
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Frequently Asked Questions

What is the IUPAC name of dodeca-5,7-diyn-4-one?
The IUPAC name of dodeca-5,7-diyn-4-one (CID 125494229) is dodeca-5,7-diyn-4-one.
What is the SMILES notation for dodeca-5,7-diyn-4-one?
The canonical SMILES for dodeca-5,7-diyn-4-one is CCCCC#CC#CC(=O)CCC.
What is the InChIKey of dodeca-5,7-diyn-4-one?
The InChIKey is RAZIWQQQCQSWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-6,10H2,1-2H3.
What are the key properties of dodeca-5,7-diyn-4-one?
dodeca-5,7-diyn-4-one has a molecular weight of 176.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-5,7-diyn-4-one is sourced from PubChem (CID 125494229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).