methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate

C26H44O2 — CID 121282254

IUPACmethyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate
SMILESCOC(=O)CCCCCCC/C=C/C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H44O2/c1-23(2)17-15-19-25(4)21-16-20-24(3)18-13-11-9-7-6-8-10-12-14-22-26(27)28-5/h9,11,17-18,21H,6-8,10,12-16,19-20,22H2,1-5H3/b11-9+,24-18+,25-21+
InChIKeyLRQPRVRGOYCONH-SQLRDQBKSA-N
MW388.64 g/mol
LogP8.26
Rot. Bonds16

About methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate

methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate (PubChem CID 121282254) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate.

Molecular Properties

Compound Namemethyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate
PubChem CID121282254
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Namemethyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate
SMILESCOC(=O)CCCCCCC/C=C/C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H44O2/c1-23(2)17-15-19-25(4)21-16-20-24(3)18-13-11-9-7-6-8-10-12-14-22-26(27)28-5/h9,11,17-18,21H,6-8,10,12-16,19-20,22H2,1-5H3/b11-9+,24-18+,25-21+
InChIKeyLRQPRVRGOYCONH-SQLRDQBKSA-N
XLogP8.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.26
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 13-methyltetradec-12-enoate
CID 24973726
dimethyl (E)-triacont-15-enedioate
CID 10767955
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
methyl (E)-12-oxododec-9-enoate
CID 5364512
methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate
CID 101177458
methyl octadeca-6,9-dienoate
CID 549027
methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate
CID 66558754
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl hexadeca-9,12-dienoate
CID 549033
methyl icosa-8,11,14-trienoate
CID 519411
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673

Frequently Asked Questions

What is the IUPAC name of methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate?
The IUPAC name of methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate (CID 121282254) is methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate.
What is the SMILES notation for methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate?
The canonical SMILES for methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate is COC(=O)CCCCCCC/C=C/C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate?
The InChIKey is LRQPRVRGOYCONH-SQLRDQBKSA-N. The full InChI is InChI=1S/C26H44O2/c1-23(2)17-15-19-25(4)21-16-20-24(3)18-13-11-9-7-6-8-10-12-14-22-26(27)28-5/h9,11,17-18,21H,6-8,10,12-16,19-20,22H2,1-5H3/b11-9+,24-18+,25-21+.
What are the key properties of methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate?
methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate has a molecular weight of 388.64 g/mol, XLogP of 8.26, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate is sourced from PubChem (CID 121282254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).