methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate

C22H36O2 — CID 10544590

IUPACmethyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
SMILESC=CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(=O)OC
InChIInChI=1S/C22H36O2/c1-6-7-8-12-19(2)13-9-14-20(3)15-10-16-21(4)17-11-18-22(23)24-5/h6,12,14,16H,1,7-11,13,15,17-18H2,2-5H3/b19-12+,20-14+,21-16+
InChIKeyVUPGGBKTFQCJSE-RFRQLJORSA-N
MW332.53 g/mol
LogP6.70
Rot. Bonds13

About methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate

methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate (PubChem CID 10544590) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate.

Molecular Properties

Compound Namemethyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
PubChem CID10544590
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Namemethyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
SMILESC=CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(=O)OC
InChIInChI=1S/C22H36O2/c1-6-7-8-12-19(2)13-9-14-20(3)15-10-16-21(4)17-11-18-22(23)24-5/h6,12,14,16H,1,7-11,13,15,17-18H2,2-5H3/b19-12+,20-14+,21-16+
InChIKeyVUPGGBKTFQCJSE-RFRQLJORSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.70
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 methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate with MolForge

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Related Compounds

methyl 4-methylnona-4,8-dienoate
CID 71333092
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
methyl 4-methylocta-4,7-dienoate
CID 54283285
methyl (5E)-undeca-5,10-dienoate
CID 102118350
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
CID 162814763
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate
CID 121282254
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 5-methylhex-4-enoate
CID 10909672
methyl 2-methylhepta-2,6-dienoate
CID 54478570

Frequently Asked Questions

What is the IUPAC name of methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate?
The IUPAC name of methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate (CID 10544590) is methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate.
What is the SMILES notation for methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate?
The canonical SMILES for methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate is C=CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(=O)OC.
What is the InChIKey of methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate?
The InChIKey is VUPGGBKTFQCJSE-RFRQLJORSA-N. The full InChI is InChI=1S/C22H36O2/c1-6-7-8-12-19(2)13-9-14-20(3)15-10-16-21(4)17-11-18-22(23)24-5/h6,12,14,16H,1,7-11,13,15,17-18H2,2-5H3/b19-12+,20-14+,21-16+.
What are the key properties of methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate?
methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate has a molecular weight of 332.53 g/mol, XLogP of 6.70, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate is sourced from PubChem (CID 10544590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).