ethyl (16Z)-docosa-2,13,16-trienoate

C24H42O2 — CID 175935939

IUPACethyl (16Z)-docosa-2,13,16-trienoate
SMILESCCCCC/C=C\CC=CCCCCCCCCCC=CC(=O)OCC
InChIInChI=1S/C24H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h8-9,11-12,22-23H,3-7,10,13-21H2,1-2H3/b9-8-,12-11?,23-22?
InChIKeyIHHRVCCVKOJLTH-RXXDOKBWSA-N
MW362.60 g/mol
LogP7.70
Rot. Bonds18

About ethyl (16Z)-docosa-2,13,16-trienoate

ethyl (16Z)-docosa-2,13,16-trienoate (PubChem CID 175935939) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is ethyl (16Z)-docosa-2,13,16-trienoate.

Molecular Properties

Compound Nameethyl (16Z)-docosa-2,13,16-trienoate
PubChem CID175935939
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Nameethyl (16Z)-docosa-2,13,16-trienoate
SMILESCCCCC/C=C\CC=CCCCCCCCCCC=CC(=O)OCC
InChIInChI=1S/C24H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h8-9,11-12,22-23H,3-7,10,13-21H2,1-2H3/b9-8-,12-11?,23-22?
InChIKeyIHHRVCCVKOJLTH-RXXDOKBWSA-N
XLogP7.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate
CID 23252965
1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91713017
dec-2-enyl dec-2-enoate
CID 74409769
tetratriacontyl icos-2-enoate
CID 175935411
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
butyl icos-2-enoate
CID 91561454
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360

Frequently Asked Questions

What is the IUPAC name of ethyl (16Z)-docosa-2,13,16-trienoate?
The IUPAC name of ethyl (16Z)-docosa-2,13,16-trienoate (CID 175935939) is ethyl (16Z)-docosa-2,13,16-trienoate.
What is the SMILES notation for ethyl (16Z)-docosa-2,13,16-trienoate?
The canonical SMILES for ethyl (16Z)-docosa-2,13,16-trienoate is CCCCC/C=C\CC=CCCCCCCCCCC=CC(=O)OCC.
What is the InChIKey of ethyl (16Z)-docosa-2,13,16-trienoate?
The InChIKey is IHHRVCCVKOJLTH-RXXDOKBWSA-N. The full InChI is InChI=1S/C24H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h8-9,11-12,22-23H,3-7,10,13-21H2,1-2H3/b9-8-,12-11?,23-22?.
What are the key properties of ethyl (16Z)-docosa-2,13,16-trienoate?
ethyl (16Z)-docosa-2,13,16-trienoate has a molecular weight of 362.60 g/mol, XLogP of 7.70, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (16Z)-docosa-2,13,16-trienoate is sourced from PubChem (CID 175935939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).