dodeca-2,4-dien-6-one

C12H20O — CID 71412707

IUPACdodeca-2,4-dien-6-one
SMILESCC=CC=CC(=O)CCCCCC
InChIInChI=1S/C12H20O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8,10H,3,5,7,9,11H2,1-2H3
InChIKeyJGTUFUAPYRTOFF-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.66
Rot. Bonds7

About dodeca-2,4-dien-6-one

dodeca-2,4-dien-6-one (PubChem CID 71412707) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is dodeca-2,4-dien-6-one.

Molecular Properties

Compound Namedodeca-2,4-dien-6-one
PubChem CID71412707
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Namedodeca-2,4-dien-6-one
SMILESCC=CC=CC(=O)CCCCCC
InChIInChI=1S/C12H20O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8,10H,3,5,7,9,11H2,1-2H3
InChIKeyJGTUFUAPYRTOFF-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.66
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_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

octadeca-2,4,6-trien-8-one
CID 154172928
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
1-hydroxydeca-1,3-dien-5-one
CID 175523501
(7E,9E)-tetradeca-7,9-dien-6-one
CID 102586643
nonadeca-2,12-dien-4-one
CID 151605854
(2E,4E)-6-oxoundeca-2,4-dienenitrile
CID 11062951
(E)-tridec-3-ene-2,5-dione
CID 12564114
(E)-1-chloronon-1-en-3-one
CID 12585287
(E)-1-bromonon-1-en-3-one
CID 10987757

Frequently Asked Questions

What is the IUPAC name of dodeca-2,4-dien-6-one?
The IUPAC name of dodeca-2,4-dien-6-one (CID 71412707) is dodeca-2,4-dien-6-one.
What is the SMILES notation for dodeca-2,4-dien-6-one?
The canonical SMILES for dodeca-2,4-dien-6-one is CC=CC=CC(=O)CCCCCC.
What is the InChIKey of dodeca-2,4-dien-6-one?
The InChIKey is JGTUFUAPYRTOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h4,6,8,10H,3,5,7,9,11H2,1-2H3.
What are the key properties of dodeca-2,4-dien-6-one?
dodeca-2,4-dien-6-one has a molecular weight of 180.29 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-2,4-dien-6-one is sourced from PubChem (CID 71412707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).