ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate

C18H28O3 — CID 12045876

IUPACethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate
SMILESCCOC(=O)/C=C(\C=C\C=C(/C)CCC=C(C)C)OCC
InChIInChI=1S/C18H28O3/c1-6-20-17(14-18(19)21-7-2)13-9-12-16(5)11-8-10-15(3)4/h9-10,12-14H,6-8,11H2,1-5H3/b13-9+,16-12+,17-14+
InChIKeyKDYXBKJUJLDYCR-DEZKWIKZSA-N
MW292.42 g/mol
LogP4.72
Rot. Bonds9

About ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate

ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate (PubChem CID 12045876) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate
PubChem CID12045876
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate
SMILESCCOC(=O)/C=C(\C=C\C=C(/C)CCC=C(C)C)OCC
InChIInChI=1S/C18H28O3/c1-6-20-17(14-18(19)21-7-2)13-9-12-16(5)11-8-10-15(3)4/h9-10,12-14H,6-8,11H2,1-5H3/b13-9+,16-12+,17-14+
InChIKeyKDYXBKJUJLDYCR-DEZKWIKZSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-Dimethyl-5-pentylidenefuran-2(5H)-one
CID 13051
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Bovolide
CID 6433214
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate
CID 15285539
Kava
CID 5281052
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone C
CID 53493728
2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 131881186

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate (CID 12045876) is ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate is CCOC(=O)/C=C(\C=C\C=C(/C)CCC=C(C)C)OCC.
What is the InChIKey of ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate?
The InChIKey is KDYXBKJUJLDYCR-DEZKWIKZSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-20-17(14-18(19)21-7-2)13-9-12-16(5)11-8-10-15(3)4/h9-10,12-14H,6-8,11H2,1-5H3/b13-9+,16-12+,17-14+.
What are the key properties of ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate?
ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate has a molecular weight of 292.42 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate is sourced from PubChem (CID 12045876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).