hex-3-ene-2,5-dione

C6H8O2 — CID 13177

IUPAChex-3-ene-2,5-dione
SMILESCC(=O)C=CC(C)=O
InChIInChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3
InChIKeyOTSKZNVDZOOHRX-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.72
Rot. Bonds2

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

hex-3-ene-2,5-dione (PubChem CID 13177) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is hex-3-ene-2,5-dione.

Molecular Properties

Compound Namehex-3-ene-2,5-dione
PubChem CID13177
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namehex-3-ene-2,5-dione
SMILESCC(=O)C=CC(C)=O
InChIInChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3
InChIKeyOTSKZNVDZOOHRX-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 hex-3-ene-2,5-dione?
The IUPAC name of hex-3-ene-2,5-dione (CID 13177) is hex-3-ene-2,5-dione.
What is the SMILES notation for hex-3-ene-2,5-dione?
The canonical SMILES for hex-3-ene-2,5-dione is CC(=O)C=CC(C)=O.
What is the InChIKey of hex-3-ene-2,5-dione?
The InChIKey is OTSKZNVDZOOHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3.
What are the key properties of hex-3-ene-2,5-dione?
hex-3-ene-2,5-dione has a molecular weight of 112.13 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-ene-2,5-dione is sourced from PubChem (CID 13177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).