methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C23H36O2 — CID 14122979

IUPACmethyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC
InChIInChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11,13-14,16-17,19-20H,3-6,9,12,15,18,21-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyVQHJSIBYSWTMLS-NEUKSRIFSA-N
MW344.54 g/mol
LogP6.86
Rot. Bonds15

About methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 14122979) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

Compound Namemethyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
PubChem CID14122979
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Namemethyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC
InChIInChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11,13-14,16-17,19-20H,3-6,9,12,15,18,21-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyVQHJSIBYSWTMLS-NEUKSRIFSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.86
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'}

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Related Compounds

Icosapent Ethyl
CID 9831415
Ethyl cis-4-heptenoate
CID 15824502
Ethyl arachidonate
CID 5367369
Ethyl 4-octenoate, (4E)-
CID 5352799
Ethyl 4-decenoate, (4E)-
CID 5362583
Osbond acid
CID 6441454
4-Decenyl acetate, (4Z)-
CID 5352830
Methyl 4-decenoate, (4Z)-
CID 5352371
Methyl arachidonate
CID 6421258
Ethyl 4-octenoate, (4Z)-
CID 5352770
Methyl 4-octenoate, (Z)-
CID 5352774
Lovaza
CID 9831414

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The IUPAC name of methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 14122979) is methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.
What is the SMILES notation for methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The canonical SMILES for methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC.
What is the InChIKey of methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The InChIKey is VQHJSIBYSWTMLS-NEUKSRIFSA-N. The full InChI is InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11,13-14,16-17,19-20H,3-6,9,12,15,18,21-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 344.54 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 14122979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).