ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate

C21H34O3 — CID 10969697

IUPACethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
SMILESCCOC(=O)CC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H34O3/c1-6-24-21(23)16-20(22)15-9-14-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,14H,6-9,11,13,15-16H2,1-5H3/b18-12+,19-14+
InChIKeyJDITVCKWSUFDMU-IJNKXORISA-N
MW334.50 g/mol
LogP5.71
Rot. Bonds12

About ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate

ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate (PubChem CID 10969697) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate.

Molecular Properties

Compound Nameethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
PubChem CID10969697
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
SMILESCCOC(=O)CC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H34O3/c1-6-24-21(23)16-20(22)15-9-14-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,14H,6-9,11,13,15-16H2,1-5H3/b18-12+,19-14+
InChIKeyJDITVCKWSUFDMU-IJNKXORISA-N
XLogP5.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate with MolForge

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Related Compounds

ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl (E)-6-methyl-3-oxooct-6-enoate
CID 10798015

Frequently Asked Questions

What is the IUPAC name of ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate?
The IUPAC name of ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate (CID 10969697) is ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate.
What is the SMILES notation for ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate?
The canonical SMILES for ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate is CCOC(=O)CC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate?
The InChIKey is JDITVCKWSUFDMU-IJNKXORISA-N. The full InChI is InChI=1S/C21H34O3/c1-6-24-21(23)16-20(22)15-9-14-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,14H,6-9,11,13,15-16H2,1-5H3/b18-12+,19-14+.
What are the key properties of ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate?
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate has a molecular weight of 334.50 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate is sourced from PubChem (CID 10969697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).