ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate

C28H46O2 — CID 88897643

IUPACethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
SMILESCCOC(=O)/C(C)=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H46O2/c1-9-30-28(29)27(8)26(7)21-13-20-25(6)19-12-18-24(5)17-11-16-23(4)15-10-14-22(2)3/h14,16,18,20H,9-13,15,17,19,21H2,1-8H3/b23-16+,24-18+,25-20+,27-26+
InChIKeyFQLBBGVYNXRRFJ-ISHUZPSVSA-N
MW414.67 g/mol
LogP8.81
Rot. Bonds14

About ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate

ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate (PubChem CID 88897643) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
PubChem CID88897643
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Nameethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
SMILESCCOC(=O)/C(C)=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H46O2/c1-9-30-28(29)27(8)26(7)21-13-20-25(6)19-12-18-24(5)17-11-16-23(4)15-10-14-22(2)3/h14,16,18,20H,9-13,15,17,19,21H2,1-8H3/b23-16+,24-18+,25-20+,27-26+
InChIKeyFQLBBGVYNXRRFJ-ISHUZPSVSA-N
XLogP8.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2Z,6E,10E)-2-chloro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 168749422
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
(2Z,6E,10E)-2-ethoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 175768643
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 (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate
CID 173435952
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate?
The IUPAC name of ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate (CID 88897643) is ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate.
What is the SMILES notation for ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate?
The canonical SMILES for ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate is CCOC(=O)/C(C)=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate?
The InChIKey is FQLBBGVYNXRRFJ-ISHUZPSVSA-N. The full InChI is InChI=1S/C28H46O2/c1-9-30-28(29)27(8)26(7)21-13-20-25(6)19-12-18-24(5)17-11-16-23(4)15-10-14-22(2)3/h14,16,18,20H,9-13,15,17,19,21H2,1-8H3/b23-16+,24-18+,25-20+,27-26+.
What are the key properties of ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate?
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate has a molecular weight of 414.67 g/mol, XLogP of 8.81, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate is sourced from PubChem (CID 88897643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).