24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C44H82O2 — CID 166097941

IUPAC24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H82O2/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-41-44(45)46-42-39-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-40-43(2)3/h5-6,8-9,11,19,43H,4,7,10,12-18,20-42H2,1-3H3/b6-5-,9-8-,19-11-
InChIKeyNOQLPTZRQIEAMY-JAPADJIUSA-N
MW643.14 g/mol
LogP15.36
Rot. Bonds37

About 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 166097941) has the molecular formula C44H82O2 and a molecular weight of 643.14 g/mol. Its IUPAC name is 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID166097941
Molecular FormulaC44H82O2
Molecular Weight643.14 g/mol
Exact Mass642.63
IUPAC Name24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H82O2/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-41-44(45)46-42-39-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-40-43(2)3/h5-6,8-9,11,19,43H,4,7,10,12-18,20-42H2,1-3H3/b6-5-,9-8-,19-11-
InChIKeyNOQLPTZRQIEAMY-JAPADJIUSA-N
XLogP15.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 515.36
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

28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
15-methylhexadecyl (Z)-tetradec-9-enoate
CID 166098405
34-methylpentatriacontyl docos-13-enoate
CID 166098371
38-methylnonatriacontyl icos-13-enoate
CID 170564197
17-methyloctadecyl tetradec-9-enoate
CID 174214768
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105

Frequently Asked Questions

What is the IUPAC name of 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 166097941) is 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is NOQLPTZRQIEAMY-JAPADJIUSA-N. The full InChI is InChI=1S/C44H82O2/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-41-44(45)46-42-39-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-40-43(2)3/h5-6,8-9,11,19,43H,4,7,10,12-18,20-42H2,1-3H3/b6-5-,9-8-,19-11-.
What are the key properties of 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 643.14 g/mol, XLogP of 15.36, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 166097941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).