octadeca-2,4,6-trien-8-one

C18H30O — CID 154172928

IUPACoctadeca-2,4,6-trien-8-one
SMILESCC=CC=CC=CC(=O)CCCCCCCCCC
InChIInChI=1S/C18H30O/c1-3-5-7-9-10-11-13-15-17-18(19)16-14-12-8-6-4-2/h4,6,8,12,14,16H,3,5,7,9-11,13,15,17H2,1-2H3
InChIKeyKTEFGJAEYVQYFY-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.77
Rot. Bonds12

About octadeca-2,4,6-trien-8-one

octadeca-2,4,6-trien-8-one (PubChem CID 154172928) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is octadeca-2,4,6-trien-8-one.

Molecular Properties

Compound Nameoctadeca-2,4,6-trien-8-one
PubChem CID154172928
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Nameoctadeca-2,4,6-trien-8-one
SMILESCC=CC=CC=CC(=O)CCCCCCCCCC
InChIInChI=1S/C18H30O/c1-3-5-7-9-10-11-13-15-17-18(19)16-14-12-8-6-4-2/h4,6,8,12,14,16H,3,5,7,9-11,13,15,17H2,1-2H3
InChIKeyKTEFGJAEYVQYFY-UHFFFAOYSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.77
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

dodeca-2,4-dien-6-one
CID 71412707
(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
(E)-tridec-3-ene-2,5-dione
CID 12564114
(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)-1-bromonon-1-en-3-one
CID 10987757
(E)-1-chloronon-1-en-3-one
CID 12585287

Frequently Asked Questions

What is the IUPAC name of octadeca-2,4,6-trien-8-one?
The IUPAC name of octadeca-2,4,6-trien-8-one (CID 154172928) is octadeca-2,4,6-trien-8-one.
What is the SMILES notation for octadeca-2,4,6-trien-8-one?
The canonical SMILES for octadeca-2,4,6-trien-8-one is CC=CC=CC=CC(=O)CCCCCCCCCC.
What is the InChIKey of octadeca-2,4,6-trien-8-one?
The InChIKey is KTEFGJAEYVQYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-3-5-7-9-10-11-13-15-17-18(19)16-14-12-8-6-4-2/h4,6,8,12,14,16H,3,5,7,9-11,13,15,17H2,1-2H3.
What are the key properties of octadeca-2,4,6-trien-8-one?
octadeca-2,4,6-trien-8-one has a molecular weight of 262.44 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-2,4,6-trien-8-one is sourced from PubChem (CID 154172928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).