[(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C38H66O2 — CID 56935964

IUPAC[(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H66O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30H,3-10,12,14-16,21,23,25-27,29,31-37H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,30-28-
InChIKeyJHFDJRJMMSRXPU-JBEPULLTSA-N
MW554.94 g/mol
LogP12.71
Rot. Bonds30

About [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 56935964) has the molecular formula C38H66O2 and a molecular weight of 554.94 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID56935964
Molecular FormulaC38H66O2
Molecular Weight554.94 g/mol
Exact Mass554.51
IUPAC Name[(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H66O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30H,3-10,12,14-16,21,23,25-27,29,31-37H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,30-28-
InChIKeyJHFDJRJMMSRXPU-JBEPULLTSA-N
XLogP12.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 512.71
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 56935964) is [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is JHFDJRJMMSRXPU-JBEPULLTSA-N. The full InChI is InChI=1S/C38H66O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30H,3-10,12,14-16,21,23,25-27,29,31-37H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,30-28-.
What are the key properties of [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
[(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 554.94 g/mol, XLogP of 12.71, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 56935964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).