ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate

C23H36O2 — CID 12054554

IUPACethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
InChIInChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyRKAKAVQIMCZXPE-AAQCHOMXSA-N
MW344.54 g/mol
LogP6.86
Rot. Bonds15

About ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate

ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate (PubChem CID 12054554) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate.

Molecular Properties

Compound Nameethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate
PubChem CID12054554
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Nameethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
InChIInChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyRKAKAVQIMCZXPE-AAQCHOMXSA-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'}

Analyze ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate with MolForge

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Related Compounds

Ethyl Oleate
CID 5363269
Methyl Oleate
CID 5364509
Icosapent Ethyl
CID 9831415
Methyl linoleate
CID 5284421
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Polyoxyethylene dioleate
CID 5378708
3-Hexenyl hexanoate, (3Z)-
CID 5352543
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
Isoambrettolide, (Z)-
CID 5355293
Cetyl Oleate
CID 5377655
2-Hexenyl hexanoate, (2E)-
CID 5352973

Frequently Asked Questions

What is the IUPAC name of ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate?
The IUPAC name of ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate (CID 12054554) is ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate.
What is the SMILES notation for ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate?
The canonical SMILES for ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC.
What is the InChIKey of ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate?
The InChIKey is RKAKAVQIMCZXPE-AAQCHOMXSA-N. The full InChI is InChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate?
ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-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 ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate is sourced from PubChem (CID 12054554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).