3-acetylhex-3-ene-2,5-dione

C8H10O3 — CID 57130396

IUPAC3-acetylhex-3-ene-2,5-dione
SMILESCC(=O)C=C(C(C)=O)C(C)=O
InChIInChI=1S/C8H10O3/c1-5(9)4-8(6(2)10)7(3)11/h4H,1-3H3
InChIKeyOJVBWWJVFBYPPG-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.68
Rot. Bonds3

About 3-acetylhex-3-ene-2,5-dione

3-acetylhex-3-ene-2,5-dione (PubChem CID 57130396) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-acetylhex-3-ene-2,5-dione.

Molecular Properties

Compound Name3-acetylhex-3-ene-2,5-dione
PubChem CID57130396
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-acetylhex-3-ene-2,5-dione
SMILESCC(=O)C=C(C(C)=O)C(C)=O
InChIInChI=1S/C8H10O3/c1-5(9)4-8(6(2)10)7(3)11/h4H,1-3H3
InChIKeyOJVBWWJVFBYPPG-UHFFFAOYSA-N
XLogP0.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-hydroxyhex-3-ene-2,5-dione
CID 74058878
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
4-hydroxypent-3-en-2-one;titanium
CID 162678859
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
bis((Z)-4-hydroxypent-3-en-2-one);rhodium
CID 11358512
CID 10892468
CID 10892468
CID 6826582
CID 6826582
tris((Z)-4-hydroxypent-3-en-2-one);manganese(3+)
CID 6477710

Frequently Asked Questions

What is the IUPAC name of 3-acetylhex-3-ene-2,5-dione?
The IUPAC name of 3-acetylhex-3-ene-2,5-dione (CID 57130396) is 3-acetylhex-3-ene-2,5-dione.
What is the SMILES notation for 3-acetylhex-3-ene-2,5-dione?
The canonical SMILES for 3-acetylhex-3-ene-2,5-dione is CC(=O)C=C(C(C)=O)C(C)=O.
What is the InChIKey of 3-acetylhex-3-ene-2,5-dione?
The InChIKey is OJVBWWJVFBYPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(9)4-8(6(2)10)7(3)11/h4H,1-3H3.
What are the key properties of 3-acetylhex-3-ene-2,5-dione?
3-acetylhex-3-ene-2,5-dione has a molecular weight of 154.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylhex-3-ene-2,5-dione is sourced from PubChem (CID 57130396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).