oct-4-ene-2,7-dione

C8H12O2 — CID 57029717

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

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

oct-4-ene-2,7-dione (PubChem CID 57029717) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is oct-4-ene-2,7-dione.

Molecular Properties

Compound Nameoct-4-ene-2,7-dione
PubChem CID57029717
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameoct-4-ene-2,7-dione
SMILESCC(=O)CC=CCC(C)=O
InChIInChI=1S/C8H12O2/c1-7(9)5-3-4-6-8(2)10/h3-4H,5-6H2,1-2H3
InChIKeyLGASENNIUUVNEB-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-6-oxohept-3-enal
CID 134987885
methyl (E)-6-oxohept-3-enoate
CID 58421988
(E)-dec-4-en-2-one
CID 12955998
5-oxohex-2-enamide
CID 53395079
6-methylhept-4-en-2-one
CID 57170951
methoxymethyl (E)-6-oxohept-3-enoate
CID 153279843
(Z)-undec-4-en-2-one
CID 177193877
(4Z,6Z)-nona-4,6,8-trien-2-one
CID 142221848
(Z)-7-[(2-methylpropan-2-yl)oxy]hept-4-en-2-one
CID 118473565
λ2-plumbane;3-oxobutanal
CID 173391243
chromium;3-oxobutanal
CID 174605228
(213C)pent-4-en-2-one
CID 173180315

Frequently Asked Questions

What is the IUPAC name of oct-4-ene-2,7-dione?
The IUPAC name of oct-4-ene-2,7-dione (CID 57029717) is oct-4-ene-2,7-dione.
What is the SMILES notation for oct-4-ene-2,7-dione?
The canonical SMILES for oct-4-ene-2,7-dione is CC(=O)CC=CCC(C)=O.
What is the InChIKey of oct-4-ene-2,7-dione?
The InChIKey is LGASENNIUUVNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(9)5-3-4-6-8(2)10/h3-4H,5-6H2,1-2H3.
What are the key properties of oct-4-ene-2,7-dione?
oct-4-ene-2,7-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-4-ene-2,7-dione is sourced from PubChem (CID 57029717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).