33-methyltetratriacontyl tetracos-15-enoate

C59H116O2 — CID 166097594

IUPAC33-methyltetratriacontyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C59H116O2/c1-4-5-6-7-8-9-10-11-12-13-14-25-29-32-35-38-41-44-47-50-53-56-59(60)61-57-54-51-48-45-42-39-36-33-30-27-24-22-20-18-16-15-17-19-21-23-26-28-31-34-37-40-43-46-49-52-55-58(2)3/h11-12,58H,4-10,13-57H2,1-3H3
InChIKeyKZRMITNZIGGYTL-UHFFFAOYSA-N
MW857.57 g/mol
LogP21.66
Rot. Bonds54

About 33-methyltetratriacontyl tetracos-15-enoate

33-methyltetratriacontyl tetracos-15-enoate (PubChem CID 166097594) has the molecular formula C59H116O2 and a molecular weight of 857.57 g/mol. Its IUPAC name is 33-methyltetratriacontyl tetracos-15-enoate.

Molecular Properties

Compound Name33-methyltetratriacontyl tetracos-15-enoate
PubChem CID166097594
Molecular FormulaC59H116O2
Molecular Weight857.57 g/mol
Exact Mass856.90
IUPAC Name33-methyltetratriacontyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C59H116O2/c1-4-5-6-7-8-9-10-11-12-13-14-25-29-32-35-38-41-44-47-50-53-56-59(60)61-57-54-51-48-45-42-39-36-33-30-27-24-22-20-18-16-15-17-19-21-23-26-28-31-34-37-40-43-46-49-52-55-58(2)3/h11-12,58H,4-10,13-57H2,1-3H3
InChIKeyKZRMITNZIGGYTL-UHFFFAOYSA-N
XLogP21.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds54
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.57
LogP ≤ 521.66
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

38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
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 33-methyltetratriacontyl tetracos-15-enoate?
The IUPAC name of 33-methyltetratriacontyl tetracos-15-enoate (CID 166097594) is 33-methyltetratriacontyl tetracos-15-enoate.
What is the SMILES notation for 33-methyltetratriacontyl tetracos-15-enoate?
The canonical SMILES for 33-methyltetratriacontyl tetracos-15-enoate is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 33-methyltetratriacontyl tetracos-15-enoate?
The InChIKey is KZRMITNZIGGYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H116O2/c1-4-5-6-7-8-9-10-11-12-13-14-25-29-32-35-38-41-44-47-50-53-56-59(60)61-57-54-51-48-45-42-39-36-33-30-27-24-22-20-18-16-15-17-19-21-23-26-28-31-34-37-40-43-46-49-52-55-58(2)3/h11-12,58H,4-10,13-57H2,1-3H3.
What are the key properties of 33-methyltetratriacontyl tetracos-15-enoate?
33-methyltetratriacontyl tetracos-15-enoate has a molecular weight of 857.57 g/mol, XLogP of 21.66, 54 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 33-methyltetratriacontyl tetracos-15-enoate is sourced from PubChem (CID 166097594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).