ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate

C26H38O2 — CID 25008049

IUPACethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C=C(\CC)C(=O)OCC
InChIInChI=1S/C26H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,22-24H,4-6,9,12,15,18,21H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22+,25-24+
InChIKeyBHQSUSQTWXDLGE-ZZDUKBJKSA-N
MW382.59 g/mol
LogP7.58
Rot. Bonds15

About ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate

ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate (PubChem CID 25008049) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate
PubChem CID25008049
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Nameethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C=C(\CC)C(=O)OCC
InChIInChI=1S/C26H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,22-24H,4-6,9,12,15,18,21H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22+,25-24+
InChIKeyBHQSUSQTWXDLGE-ZZDUKBJKSA-N
XLogP7.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.58
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 58644957
(2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid
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ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate
CID 25010496
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CID 142808907
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
CID 25010677
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate?
The IUPAC name of ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate (CID 25008049) is ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate.
What is the SMILES notation for ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate?
The canonical SMILES for ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C=C(\CC)C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate?
The InChIKey is BHQSUSQTWXDLGE-ZZDUKBJKSA-N. The full InChI is InChI=1S/C26H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,22-24H,4-6,9,12,15,18,21H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22+,25-24+.
What are the key properties of ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate?
ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate has a molecular weight of 382.59 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate is sourced from PubChem (CID 25008049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).