methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate

C23H38O2 — CID 10472831

IUPACmethyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC
InChIInChI=1S/C23H38O2/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/h4-5,7-8,10-11,13-14H,3,6,9,12,15-22H2,1-2H3/b5-4+,8-7+,11-10+,14-13+
InChIKeyXKZIJJIPQXQYBG-ARQYDCTJSA-N
MW346.56 g/mol
LogP7.09
Rot. Bonds16

About methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate

methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate (PubChem CID 10472831) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

Compound Namemethyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
PubChem CID10472831
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Namemethyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC
InChIInChI=1S/C23H38O2/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/h4-5,7-8,10-11,13-14H,3,6,9,12,15-22H2,1-2H3/b5-4+,8-7+,11-10+,14-13+
InChIKeyXKZIJJIPQXQYBG-ARQYDCTJSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.09
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 (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
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 hexadeca-9,12-dienoate
CID 549033
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl octadeca-6,9-dienoate
CID 549027
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 (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate?
The IUPAC name of methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate (CID 10472831) is methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate.
What is the SMILES notation for methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate?
The canonical SMILES for methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC.
What is the InChIKey of methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate?
The InChIKey is XKZIJJIPQXQYBG-ARQYDCTJSA-N. The full InChI is InChI=1S/C23H38O2/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/h4-5,7-8,10-11,13-14H,3,6,9,12,15-22H2,1-2H3/b5-4+,8-7+,11-10+,14-13+.
What are the key properties of methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate?
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate has a molecular weight of 346.56 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 10472831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).