hepta-1,6-diene-3,5-dione

C7H8O2 — CID 544203

IUPAChepta-1,6-diene-3,5-dione
SMILESC=CC(=O)CC(=O)C=C
InChIInChI=1S/C7H8O2/c1-3-6(8)5-7(9)4-2/h3-4H,1-2,5H2
InChIKeyVEKIZRLWPXYFMW-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.89
Rot. Bonds4

About hepta-1,6-diene-3,5-dione

hepta-1,6-diene-3,5-dione (PubChem CID 544203) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Namehepta-1,6-diene-3,5-dione
PubChem CID544203
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namehepta-1,6-diene-3,5-dione
SMILESC=CC(=O)CC(=O)C=C
InChIInChI=1S/C7H8O2/c1-3-6(8)5-7(9)4-2/h3-4H,1-2,5H2
InChIKeyVEKIZRLWPXYFMW-UHFFFAOYSA-N
XLogP0.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.89
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 hepta-1,6-diene-3,5-dione?
The IUPAC name of hepta-1,6-diene-3,5-dione (CID 544203) is hepta-1,6-diene-3,5-dione.
What is the SMILES notation for hepta-1,6-diene-3,5-dione?
The canonical SMILES for hepta-1,6-diene-3,5-dione is C=CC(=O)CC(=O)C=C.
What is the InChIKey of hepta-1,6-diene-3,5-dione?
The InChIKey is VEKIZRLWPXYFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-3-6(8)5-7(9)4-2/h3-4H,1-2,5H2.
What are the key properties of hepta-1,6-diene-3,5-dione?
hepta-1,6-diene-3,5-dione has a molecular weight of 124.14 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 544203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).