oct-7-ene-2,4-dione

C8H12O2 — CID 538277

IUPACoct-7-ene-2,4-dione
SMILESC=CCCC(=O)CC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-8(10)6-7(2)9/h3H,1,4-6H2,2H3
InChIKeyWVJUDQOQXFMLOH-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.50
Rot. Bonds5

About oct-7-ene-2,4-dione

oct-7-ene-2,4-dione (PubChem CID 538277) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is oct-7-ene-2,4-dione.

Molecular Properties

Compound Nameoct-7-ene-2,4-dione
PubChem CID538277
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameoct-7-ene-2,4-dione
SMILESC=CCCC(=O)CC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-8(10)6-7(2)9/h3H,1,4-6H2,2H3
InChIKeyWVJUDQOQXFMLOH-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Octen-3-one
CID 61346
12-Tridecen-2-one
CID 10888854
9-Decen-2-one
CID 118782
8-Nonen-2-one
CID 21108
10-Undecen-2-one
CID 118928
7-Octen-2-one
CID 19315
1-Nonen-4-one
CID 6428774
Nona-1,8-dien-5-one
CID 11083958
Dodec-11-en-2-one
CID 78710
Oct-7-en-4-one
CID 11412381
1,1,1-Trifluorooct-7-ene-2,4-dione
CID 14573424
13-Tetradecadien-3-one
CID 56936218

Frequently Asked Questions

What is the IUPAC name of oct-7-ene-2,4-dione?
The IUPAC name of oct-7-ene-2,4-dione (CID 538277) is oct-7-ene-2,4-dione.
What is the SMILES notation for oct-7-ene-2,4-dione?
The canonical SMILES for oct-7-ene-2,4-dione is C=CCCC(=O)CC(C)=O.
What is the InChIKey of oct-7-ene-2,4-dione?
The InChIKey is WVJUDQOQXFMLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-8(10)6-7(2)9/h3H,1,4-6H2,2H3.
What are the key properties of oct-7-ene-2,4-dione?
oct-7-ene-2,4-dione has a molecular weight of 140.18 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-ene-2,4-dione is sourced from PubChem (CID 538277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).