oct-6-ene-3,5-dione

C8H12O2 — CID 54438744

IUPACoct-6-ene-3,5-dione
SMILESCC=CC(=O)CC(=O)CC
InChIInChI=1S/C8H12O2/c1-3-5-8(10)6-7(9)4-2/h3,5H,4,6H2,1-2H3
InChIKeyWMOTWRVUQUOPEU-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.50
Rot. Bonds4

About oct-6-ene-3,5-dione

oct-6-ene-3,5-dione (PubChem CID 54438744) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is oct-6-ene-3,5-dione.

Molecular Properties

Compound Nameoct-6-ene-3,5-dione
PubChem CID54438744
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameoct-6-ene-3,5-dione
SMILESCC=CC(=O)CC(=O)CC
InChIInChI=1S/C8H12O2/c1-3-5-8(10)6-7(9)4-2/h3,5H,4,6H2,1-2H3
InChIKeyWMOTWRVUQUOPEU-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-6-ene-3,5-dione?
The IUPAC name of oct-6-ene-3,5-dione (CID 54438744) is oct-6-ene-3,5-dione.
What is the SMILES notation for oct-6-ene-3,5-dione?
The canonical SMILES for oct-6-ene-3,5-dione is CC=CC(=O)CC(=O)CC.
What is the InChIKey of oct-6-ene-3,5-dione?
The InChIKey is WMOTWRVUQUOPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-8(10)6-7(9)4-2/h3,5H,4,6H2,1-2H3.
What are the key properties of oct-6-ene-3,5-dione?
oct-6-ene-3,5-dione has a molecular weight of 140.18 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-6-ene-3,5-dione is sourced from PubChem (CID 54438744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).