methane;(E)-oct-6-ene-2,5-dione

C9H16O2 — CID 159043306

IUPACmethane;(E)-oct-6-ene-2,5-dione
SMILESC.C/C=C/C(=O)CCC(C)=O
InChIInChI=1S/C8H12O2.CH4/c1-3-4-8(10)6-5-7(2)9;/h3-4H,5-6H2,1-2H3;1H4/b4-3+;
InChIKeyJWIQZYKRNKNNLL-BJILWQEISA-N
MW156.22 g/mol
LogP2.14
Rot. Bonds4

About methane;(E)-oct-6-ene-2,5-dione

methane;(E)-oct-6-ene-2,5-dione (PubChem CID 159043306) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methane;(E)-oct-6-ene-2,5-dione.

Molecular Properties

Compound Namemethane;(E)-oct-6-ene-2,5-dione
PubChem CID159043306
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethane;(E)-oct-6-ene-2,5-dione
SMILESC.C/C=C/C(=O)CCC(C)=O
InChIInChI=1S/C8H12O2.CH4/c1-3-4-8(10)6-5-7(2)9;/h3-4H,5-6H2,1-2H3;1H4/b4-3+;
InChIKeyJWIQZYKRNKNNLL-BJILWQEISA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.14
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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Related Compounds

(E)-4-oxohept-5-enoic acid
CID 58441679
hexane-2,5-dione
CID 8035
2,5-dioxohexanal
CID 118437747
(E)-N-methyl-N-(3-oxobutyl)but-2-enamide
CID 102410290
(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one
CID 21242335
hepta-2,5-dien-4-one
CID 54179619
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-5-oxooct-6-enal
CID 14790918
but-2-enoic acid;pentan-2-one
CID 175320789
(E)-7,7-dimethylnon-2-en-4-one
CID 126514096

Frequently Asked Questions

What is the IUPAC name of methane;(E)-oct-6-ene-2,5-dione?
The IUPAC name of methane;(E)-oct-6-ene-2,5-dione (CID 159043306) is methane;(E)-oct-6-ene-2,5-dione.
What is the SMILES notation for methane;(E)-oct-6-ene-2,5-dione?
The canonical SMILES for methane;(E)-oct-6-ene-2,5-dione is C.C/C=C/C(=O)CCC(C)=O.
What is the InChIKey of methane;(E)-oct-6-ene-2,5-dione?
The InChIKey is JWIQZYKRNKNNLL-BJILWQEISA-N. The full InChI is InChI=1S/C8H12O2.CH4/c1-3-4-8(10)6-5-7(2)9;/h3-4H,5-6H2,1-2H3;1H4/b4-3+;.
What are the key properties of methane;(E)-oct-6-ene-2,5-dione?
methane;(E)-oct-6-ene-2,5-dione has a molecular weight of 156.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(E)-oct-6-ene-2,5-dione is sourced from PubChem (CID 159043306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).