(7E,9E)-henicosa-7,9-diene-6,11-dione

C21H36O2 — CID 56936226

IUPAC(7E,9E)-henicosa-7,9-diene-6,11-dione
SMILESCCCCCCCCCCC(=O)/C=C/C=C/C(=O)CCCCC
InChIInChI=1S/C21H36O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-19H,3-13,16-17H2,1-2H3/b18-14+,19-15+
InChIKeyKNBTZQJOALZUDH-JSAVKQRWSA-N
MW320.52 g/mol
LogP6.35
Rot. Bonds16

About (7E,9E)-henicosa-7,9-diene-6,11-dione

(7E,9E)-henicosa-7,9-diene-6,11-dione (PubChem CID 56936226) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (7E,9E)-henicosa-7,9-diene-6,11-dione.

Molecular Properties

Compound Name(7E,9E)-henicosa-7,9-diene-6,11-dione
PubChem CID56936226
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(7E,9E)-henicosa-7,9-diene-6,11-dione
SMILESCCCCCCCCCCC(=O)/C=C/C=C/C(=O)CCCCC
InChIInChI=1S/C21H36O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-19H,3-13,16-17H2,1-2H3/b18-14+,19-15+
InChIKeyKNBTZQJOALZUDH-JSAVKQRWSA-N
XLogP6.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodeca-2,4-dien-6-one
CID 71412707
octadeca-2,4,6-trien-8-one
CID 154172928
1-hydroxydeca-1,3-dien-5-one
CID 175523501
(7E,9E)-tetradeca-7,9-dien-6-one
CID 102586643
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(2E,4E)-6-oxoundeca-2,4-dienenitrile
CID 11062951
(E)-1-bromonon-1-en-3-one
CID 10987757
(E)-tridec-3-ene-2,5-dione
CID 12564114
(E)-1-chloronon-1-en-3-one
CID 12585287
henicos-9-en-11-one
CID 3023243

Frequently Asked Questions

What is the IUPAC name of (7E,9E)-henicosa-7,9-diene-6,11-dione?
The IUPAC name of (7E,9E)-henicosa-7,9-diene-6,11-dione (CID 56936226) is (7E,9E)-henicosa-7,9-diene-6,11-dione.
What is the SMILES notation for (7E,9E)-henicosa-7,9-diene-6,11-dione?
The canonical SMILES for (7E,9E)-henicosa-7,9-diene-6,11-dione is CCCCCCCCCCC(=O)/C=C/C=C/C(=O)CCCCC.
What is the InChIKey of (7E,9E)-henicosa-7,9-diene-6,11-dione?
The InChIKey is KNBTZQJOALZUDH-JSAVKQRWSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-19H,3-13,16-17H2,1-2H3/b18-14+,19-15+.
What are the key properties of (7E,9E)-henicosa-7,9-diene-6,11-dione?
(7E,9E)-henicosa-7,9-diene-6,11-dione has a molecular weight of 320.52 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-henicosa-7,9-diene-6,11-dione is sourced from PubChem (CID 56936226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).