octa-1,4,6-trien-3-one

C8H10O — CID 85299948

IUPACocta-1,4,6-trien-3-one
SMILESC=CC(=O)C=CC=CC
InChIInChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h3-7H,2H2,1H3
InChIKeyFAURGQQFMLYYKR-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.87
Rot. Bonds3

About octa-1,4,6-trien-3-one

octa-1,4,6-trien-3-one (PubChem CID 85299948) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is octa-1,4,6-trien-3-one.

Molecular Properties

Compound Nameocta-1,4,6-trien-3-one
PubChem CID85299948
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Nameocta-1,4,6-trien-3-one
SMILESC=CC(=O)C=CC=CC
InChIInChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h3-7H,2H2,1H3
InChIKeyFAURGQQFMLYYKR-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-Hexen-3-one
CID 5365811
3-Penten-2-one
CID 637920
3-Octen-2-one
CID 5363229
Pseudoionone
CID 1757003
(E,E)-3,5-Octadien-2-one
CID 5352876
3-Hepten-2-one
CID 5364578
5-Methyl-3-hexen-2-one
CID 5363140
6-Methyl-3,5-heptadien-2-one
CID 5370101
Hept-3-en-2-one
CID 14243
6-Methylhepta-3,5-dien-2-one
CID 27971
5-Methylhex-3-en-2-one
CID 21244
Octa-1,5-dien-3-one
CID 182502

Frequently Asked Questions

What is the IUPAC name of octa-1,4,6-trien-3-one?
The IUPAC name of octa-1,4,6-trien-3-one (CID 85299948) is octa-1,4,6-trien-3-one.
What is the SMILES notation for octa-1,4,6-trien-3-one?
The canonical SMILES for octa-1,4,6-trien-3-one is C=CC(=O)C=CC=CC.
What is the InChIKey of octa-1,4,6-trien-3-one?
The InChIKey is FAURGQQFMLYYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h3-7H,2H2,1H3.
What are the key properties of octa-1,4,6-trien-3-one?
octa-1,4,6-trien-3-one has a molecular weight of 122.17 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,4,6-trien-3-one is sourced from PubChem (CID 85299948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).