38-methylnonatriacontyl icos-13-enoate

C60H118O2 — CID 170564197

IUPAC38-methylnonatriacontyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H118O2/c1-4-5-6-7-8-9-10-11-12-32-36-39-42-45-48-51-54-57-60(61)62-58-55-52-49-46-43-40-37-34-31-29-27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-28-30-33-35-38-41-44-47-50-53-56-59(2)3/h9-10,59H,4-8,11-58H2,1-3H3
InChIKeyZMYRSEMTOUOBIJ-UHFFFAOYSA-N
MW871.60 g/mol
LogP22.05
Rot. Bonds55

About 38-methylnonatriacontyl icos-13-enoate

38-methylnonatriacontyl icos-13-enoate (PubChem CID 170564197) has the molecular formula C60H118O2 and a molecular weight of 871.60 g/mol. Its IUPAC name is 38-methylnonatriacontyl icos-13-enoate.

Molecular Properties

Compound Name38-methylnonatriacontyl icos-13-enoate
PubChem CID170564197
Molecular FormulaC60H118O2
Molecular Weight871.60 g/mol
Exact Mass870.91
IUPAC Name38-methylnonatriacontyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H118O2/c1-4-5-6-7-8-9-10-11-12-32-36-39-42-45-48-51-54-57-60(61)62-58-55-52-49-46-43-40-37-34-31-29-27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-28-30-33-35-38-41-44-47-50-53-56-59(2)3/h9-10,59H,4-8,11-58H2,1-3H3
InChIKeyZMYRSEMTOUOBIJ-UHFFFAOYSA-N
XLogP22.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds55
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.60
LogP ≤ 522.05
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

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
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
10-methylundecyl octadec-9-enoate
CID 54249293
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115
34-methylpentatriacontyl docos-13-enoate
CID 166098371
15-methylhexadecyl icos-13-enoate
CID 166098140
[(Z)-octadec-9-enyl] 6-methylheptanoate
CID 139815418
38-methylnonatriacontyl docos-13-enoate
CID 170564367

Frequently Asked Questions

What is the IUPAC name of 38-methylnonatriacontyl icos-13-enoate?
The IUPAC name of 38-methylnonatriacontyl icos-13-enoate (CID 170564197) is 38-methylnonatriacontyl icos-13-enoate.
What is the SMILES notation for 38-methylnonatriacontyl icos-13-enoate?
The canonical SMILES for 38-methylnonatriacontyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 38-methylnonatriacontyl icos-13-enoate?
The InChIKey is ZMYRSEMTOUOBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118O2/c1-4-5-6-7-8-9-10-11-12-32-36-39-42-45-48-51-54-57-60(61)62-58-55-52-49-46-43-40-37-34-31-29-27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-28-30-33-35-38-41-44-47-50-53-56-59(2)3/h9-10,59H,4-8,11-58H2,1-3H3.
What are the key properties of 38-methylnonatriacontyl icos-13-enoate?
38-methylnonatriacontyl icos-13-enoate has a molecular weight of 871.60 g/mol, XLogP of 22.05, 55 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 38-methylnonatriacontyl icos-13-enoate is sourced from PubChem (CID 170564197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).