38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate

C58H112O2 — CID 166098414

IUPAC38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O2/c1-4-5-6-7-8-9-10-11-33-37-40-43-46-49-52-55-58(59)60-56-53-50-47-44-41-38-35-32-30-28-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-27-29-31-34-36-39-42-45-48-51-54-57(2)3/h8-9,11,33,57H,4-7,10,12-32,34-56H2,1-3H3/b9-8-,33-11-
InChIKeyZNMZGFPBAHAXML-OJGRGNCOSA-N
MW841.53 g/mol
LogP21.04
Rot. Bonds52

About 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate

38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166098414) has the molecular formula C58H112O2 and a molecular weight of 841.53 g/mol. Its IUPAC name is 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166098414
Molecular FormulaC58H112O2
Molecular Weight841.53 g/mol
Exact Mass840.87
IUPAC Name38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O2/c1-4-5-6-7-8-9-10-11-33-37-40-43-46-49-52-55-58(59)60-56-53-50-47-44-41-38-35-32-30-28-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-27-29-31-34-36-39-42-45-48-51-54-57(2)3/h8-9,11,33,57H,4-7,10,12-32,34-56H2,1-3H3/b9-8-,33-11-
InChIKeyZNMZGFPBAHAXML-OJGRGNCOSA-N
XLogP21.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.53
LogP ≤ 521.04
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
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
10-methylundecyl octadec-9-enoate
CID 54249293
38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115
34-methylpentatriacontyl docos-13-enoate
CID 166098371

Frequently Asked Questions

What is the IUPAC name of 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate (CID 166098414) is 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ZNMZGFPBAHAXML-OJGRGNCOSA-N. The full InChI is InChI=1S/C58H112O2/c1-4-5-6-7-8-9-10-11-33-37-40-43-46-49-52-55-58(59)60-56-53-50-47-44-41-38-35-32-30-28-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-27-29-31-34-36-39-42-45-48-51-54-57(2)3/h8-9,11,33,57H,4-7,10,12-32,34-56H2,1-3H3/b9-8-,33-11-.
What are the key properties of 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate?
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 841.53 g/mol, XLogP of 21.04, 52 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166098414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).