34-methylpentatriacontyl docos-13-enoate

C58H114O2 — CID 166098371

IUPAC34-methylpentatriacontyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H114O2/c1-4-5-6-7-8-9-10-11-12-13-27-31-34-37-40-43-46-49-52-55-58(59)60-56-53-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-15-17-19-21-23-25-28-30-33-36-39-42-45-48-51-54-57(2)3/h11-12,57H,4-10,13-56H2,1-3H3
InChIKeyAEWVLDCQGBSBAS-UHFFFAOYSA-N
MW843.55 g/mol
LogP21.27
Rot. Bonds53

About 34-methylpentatriacontyl docos-13-enoate

34-methylpentatriacontyl docos-13-enoate (PubChem CID 166098371) has the molecular formula C58H114O2 and a molecular weight of 843.55 g/mol. Its IUPAC name is 34-methylpentatriacontyl docos-13-enoate.

Molecular Properties

Compound Name34-methylpentatriacontyl docos-13-enoate
PubChem CID166098371
Molecular FormulaC58H114O2
Molecular Weight843.55 g/mol
Exact Mass842.88
IUPAC Name34-methylpentatriacontyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H114O2/c1-4-5-6-7-8-9-10-11-12-13-27-31-34-37-40-43-46-49-52-55-58(59)60-56-53-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-15-17-19-21-23-25-28-30-33-36-39-42-45-48-51-54-57(2)3/h11-12,57H,4-10,13-56H2,1-3H3
InChIKeyAEWVLDCQGBSBAS-UHFFFAOYSA-N
XLogP21.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds53
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.55
LogP ≤ 521.27
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
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
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 34-methylpentatriacontyl docos-13-enoate?
The IUPAC name of 34-methylpentatriacontyl docos-13-enoate (CID 166098371) is 34-methylpentatriacontyl docos-13-enoate.
What is the SMILES notation for 34-methylpentatriacontyl docos-13-enoate?
The canonical SMILES for 34-methylpentatriacontyl docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 34-methylpentatriacontyl docos-13-enoate?
The InChIKey is AEWVLDCQGBSBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114O2/c1-4-5-6-7-8-9-10-11-12-13-27-31-34-37-40-43-46-49-52-55-58(59)60-56-53-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-15-17-19-21-23-25-28-30-33-36-39-42-45-48-51-54-57(2)3/h11-12,57H,4-10,13-56H2,1-3H3.
What are the key properties of 34-methylpentatriacontyl docos-13-enoate?
34-methylpentatriacontyl docos-13-enoate has a molecular weight of 843.55 g/mol, XLogP of 21.27, 53 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 34-methylpentatriacontyl docos-13-enoate is sourced from PubChem (CID 166098371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).