(E)-oct-4-ene-3,6-dione

C8H12O2 — CID 11571813

IUPAC(E)-oct-4-ene-3,6-dione
SMILESCCC(=O)/C=C/C(=O)CC
InChIInChI=1S/C8H12O2/c1-3-7(9)5-6-8(10)4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyGDUNUVQVVHHADI-AATRIKPKSA-N
MW140.18 g/mol
LogP1.50
Rot. Bonds4

About (E)-oct-4-ene-3,6-dione

(E)-oct-4-ene-3,6-dione (PubChem CID 11571813) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (E)-oct-4-ene-3,6-dione.

Molecular Properties

Compound Name(E)-oct-4-ene-3,6-dione
PubChem CID11571813
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(E)-oct-4-ene-3,6-dione
SMILESCCC(=O)/C=C/C(=O)CC
InChIInChI=1S/C8H12O2/c1-3-7(9)5-6-8(10)4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyGDUNUVQVVHHADI-AATRIKPKSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-oct-4-ene-3,6-dione?
The IUPAC name of (E)-oct-4-ene-3,6-dione (CID 11571813) is (E)-oct-4-ene-3,6-dione.
What is the SMILES notation for (E)-oct-4-ene-3,6-dione?
The canonical SMILES for (E)-oct-4-ene-3,6-dione is CCC(=O)/C=C/C(=O)CC.
What is the InChIKey of (E)-oct-4-ene-3,6-dione?
The InChIKey is GDUNUVQVVHHADI-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-7(9)5-6-8(10)4-2/h5-6H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-oct-4-ene-3,6-dione?
(E)-oct-4-ene-3,6-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 (E)-oct-4-ene-3,6-dione is sourced from PubChem (CID 11571813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).