non-3-ene-2,5-dione

C9H14O2 — CID 71327386

IUPACnon-3-ene-2,5-dione
SMILESCCCCC(=O)C=CC(C)=O
InChIInChI=1S/C9H14O2/c1-3-4-5-9(11)7-6-8(2)10/h6-7H,3-5H2,1-2H3
InChIKeyJVDFOBAEQVATET-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.89
Rot. Bonds5

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

non-3-ene-2,5-dione (PubChem CID 71327386) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is non-3-ene-2,5-dione.

Molecular Properties

Compound Namenon-3-ene-2,5-dione
PubChem CID71327386
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namenon-3-ene-2,5-dione
SMILESCCCCC(=O)C=CC(C)=O
InChIInChI=1S/C9H14O2/c1-3-4-5-9(11)7-6-8(2)10/h6-7H,3-5H2,1-2H3
InChIKeyJVDFOBAEQVATET-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.89
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)-tridec-3-ene-2,5-dione
CID 12564114
4-butylocta-3,5-diene-2,7-dione;dihydrochloride
CID 174870243
(Z)-9,9-dimethyl-8-methylidenedec-6-en-5-one
CID 91607880
2-methyloct-2-en-4-one
CID 29838
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
(E)-hexadec-3-en-15-yne-2,5-dione
CID 44613167
(E)-1-bromooct-1-en-3-one
CID 11790338
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-hex-3-ene-2,5-dione
CID 5363639
(2E,4E)-N-methoxy-N-methyl-6-oxodeca-2,4-dienamide
CID 141437196

Frequently Asked Questions

What is the IUPAC name of non-3-ene-2,5-dione?
The IUPAC name of non-3-ene-2,5-dione (CID 71327386) is non-3-ene-2,5-dione.
What is the SMILES notation for non-3-ene-2,5-dione?
The canonical SMILES for non-3-ene-2,5-dione is CCCCC(=O)C=CC(C)=O.
What is the InChIKey of non-3-ene-2,5-dione?
The InChIKey is JVDFOBAEQVATET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-9(11)7-6-8(2)10/h6-7H,3-5H2,1-2H3.
What are the key properties of non-3-ene-2,5-dione?
non-3-ene-2,5-dione has a molecular weight of 154.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for non-3-ene-2,5-dione is sourced from PubChem (CID 71327386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).