hexa-1,4,5-trien-3-one

C6H6O — CID 91274261

IUPAChexa-1,4,5-trien-3-one
SMILESC=C=CC(=O)C=C
InChIInChI=1S/C6H6O/c1-3-5-6(7)4-2/h4-5H,1-2H2
InChIKeyFHUQQSGDTLEOMO-UHFFFAOYSA-N
MW94.11 g/mol
LogP1.08
Rot. Bonds2

About hexa-1,4,5-trien-3-one

hexa-1,4,5-trien-3-one (PubChem CID 91274261) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is hexa-1,4,5-trien-3-one.

Molecular Properties

Compound Namehexa-1,4,5-trien-3-one
PubChem CID91274261
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Namehexa-1,4,5-trien-3-one
SMILESC=C=CC(=O)C=C
InChIInChI=1S/C6H6O/c1-3-5-6(7)4-2/h4-5H,1-2H2
InChIKeyFHUQQSGDTLEOMO-UHFFFAOYSA-N
XLogP1.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-1,4,5-trien-3-one?
The IUPAC name of hexa-1,4,5-trien-3-one (CID 91274261) is hexa-1,4,5-trien-3-one.
What is the SMILES notation for hexa-1,4,5-trien-3-one?
The canonical SMILES for hexa-1,4,5-trien-3-one is C=C=CC(=O)C=C.
What is the InChIKey of hexa-1,4,5-trien-3-one?
The InChIKey is FHUQQSGDTLEOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c1-3-5-6(7)4-2/h4-5H,1-2H2.
What are the key properties of hexa-1,4,5-trien-3-one?
hexa-1,4,5-trien-3-one has a molecular weight of 94.11 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,4,5-trien-3-one is sourced from PubChem (CID 91274261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).