(2E,4E)-6-oxoundeca-2,4-dienenitrile

C11H15NO — CID 11062951

IUPAC(2E,4E)-6-oxoundeca-2,4-dienenitrile
SMILESCCCCCC(=O)/C=C/C=C/C#N
InChIInChI=1S/C11H15NO/c1-2-3-5-8-11(13)9-6-4-7-10-12/h4,6-7,9H,2-3,5,8H2,1H3/b7-4+,9-6+
InChIKeyHHHCTTDBLBIIPN-KRHXFINASA-N
MW177.25 g/mol
LogP2.77
Rot. Bonds6

About (2E,4E)-6-oxoundeca-2,4-dienenitrile

(2E,4E)-6-oxoundeca-2,4-dienenitrile (PubChem CID 11062951) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (2E,4E)-6-oxoundeca-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-6-oxoundeca-2,4-dienenitrile
PubChem CID11062951
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(2E,4E)-6-oxoundeca-2,4-dienenitrile
SMILESCCCCCC(=O)/C=C/C=C/C#N
InChIInChI=1S/C11H15NO/c1-2-3-5-8-11(13)9-6-4-7-10-12/h4,6-7,9H,2-3,5,8H2,1H3/b7-4+,9-6+
InChIKeyHHHCTTDBLBIIPN-KRHXFINASA-N
XLogP2.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
1-hydroxydeca-1,3-dien-5-one
CID 175523501
dodeca-2,4-dien-6-one
CID 71412707
octadeca-2,4,6-trien-8-one
CID 154172928
(7E,9E)-tetradeca-7,9-dien-6-one
CID 102586643
dec-3-en-1-yn-5-one
CID 71365227
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-1-bromooct-1-en-3-one
CID 11790338
(E)-tridec-3-ene-2,5-dione
CID 12564114
(E)-1-bromonon-1-en-3-one
CID 10987757

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-oxoundeca-2,4-dienenitrile?
The IUPAC name of (2E,4E)-6-oxoundeca-2,4-dienenitrile (CID 11062951) is (2E,4E)-6-oxoundeca-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-6-oxoundeca-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-6-oxoundeca-2,4-dienenitrile is CCCCCC(=O)/C=C/C=C/C#N.
What is the InChIKey of (2E,4E)-6-oxoundeca-2,4-dienenitrile?
The InChIKey is HHHCTTDBLBIIPN-KRHXFINASA-N. The full InChI is InChI=1S/C11H15NO/c1-2-3-5-8-11(13)9-6-4-7-10-12/h4,6-7,9H,2-3,5,8H2,1H3/b7-4+,9-6+.
What are the key properties of (2E,4E)-6-oxoundeca-2,4-dienenitrile?
(2E,4E)-6-oxoundeca-2,4-dienenitrile has a molecular weight of 177.25 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-oxoundeca-2,4-dienenitrile is sourced from PubChem (CID 11062951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).