methyl (13Z,16E,19E)-docosa-13,16,19-trienoate

C23H40O2 — CID 53249236

IUPACmethyl (13Z,16E,19E)-docosa-13,16,19-trienoate
SMILESCC/C=C/C/C=C/C/C=C\CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H40O2/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/h4-5,7-8,10-11H,3,6,9,12-22H2,1-2H3/b5-4+,8-7+,11-10-
InChIKeyRXNIYBHTXVTSAK-GVNKBMKVSA-N
MW348.57 g/mol
LogP7.31
Rot. Bonds17

About methyl (13Z,16E,19E)-docosa-13,16,19-trienoate

methyl (13Z,16E,19E)-docosa-13,16,19-trienoate (PubChem CID 53249236) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is methyl (13Z,16E,19E)-docosa-13,16,19-trienoate.

Molecular Properties

Compound Namemethyl (13Z,16E,19E)-docosa-13,16,19-trienoate
PubChem CID53249236
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Namemethyl (13Z,16E,19E)-docosa-13,16,19-trienoate
SMILESCC/C=C/C/C=C/C/C=C\CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H40O2/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/h4-5,7-8,10-11H,3,6,9,12-22H2,1-2H3/b5-4+,8-7+,11-10-
InChIKeyRXNIYBHTXVTSAK-GVNKBMKVSA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.31
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

methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl dodeca-6,9-dienoate
CID 123311078
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 88695330
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl hexadeca-9,12-dienoate
CID 549033
methyl (8Z,11Z,14Z)-octadeca-8,11,14-trienoate
CID 102177602
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651

Frequently Asked Questions

What is the IUPAC name of methyl (13Z,16E,19E)-docosa-13,16,19-trienoate?
The IUPAC name of methyl (13Z,16E,19E)-docosa-13,16,19-trienoate (CID 53249236) is methyl (13Z,16E,19E)-docosa-13,16,19-trienoate.
What is the SMILES notation for methyl (13Z,16E,19E)-docosa-13,16,19-trienoate?
The canonical SMILES for methyl (13Z,16E,19E)-docosa-13,16,19-trienoate is CC/C=C/C/C=C/C/C=C\CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (13Z,16E,19E)-docosa-13,16,19-trienoate?
The InChIKey is RXNIYBHTXVTSAK-GVNKBMKVSA-N. The full InChI is InChI=1S/C23H40O2/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/h4-5,7-8,10-11H,3,6,9,12-22H2,1-2H3/b5-4+,8-7+,11-10-.
What are the key properties of methyl (13Z,16E,19E)-docosa-13,16,19-trienoate?
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate has a molecular weight of 348.57 g/mol, XLogP of 7.31, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13Z,16E,19E)-docosa-13,16,19-trienoate is sourced from PubChem (CID 53249236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).