38-methylnonatriacontyl docos-13-enoate

C62H122O2 — CID 170564367

IUPAC38-methylnonatriacontyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C62H122O2/c1-4-5-6-7-8-9-10-11-12-13-31-35-38-41-44-47-50-53-56-59-62(63)64-60-57-54-51-48-45-42-39-36-33-30-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-29-32-34-37-40-43-46-49-52-55-58-61(2)3/h11-12,61H,4-10,13-60H2,1-3H3
InChIKeyOIQFQBYJNYFWHO-UHFFFAOYSA-N
MW899.66 g/mol
LogP22.83
Rot. Bonds57

About 38-methylnonatriacontyl docos-13-enoate

38-methylnonatriacontyl docos-13-enoate (PubChem CID 170564367) has the molecular formula C62H122O2 and a molecular weight of 899.66 g/mol. Its IUPAC name is 38-methylnonatriacontyl docos-13-enoate.

Molecular Properties

Compound Name38-methylnonatriacontyl docos-13-enoate
PubChem CID170564367
Molecular FormulaC62H122O2
Molecular Weight899.66 g/mol
Exact Mass898.94
IUPAC Name38-methylnonatriacontyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C62H122O2/c1-4-5-6-7-8-9-10-11-12-13-31-35-38-41-44-47-50-53-56-59-62(63)64-60-57-54-51-48-45-42-39-36-33-30-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-29-32-34-37-40-43-46-49-52-55-58-61(2)3/h11-12,61H,4-10,13-60H2,1-3H3
InChIKeyOIQFQBYJNYFWHO-UHFFFAOYSA-N
XLogP22.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds57
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.66
LogP ≤ 522.83
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
34-methylpentatriacontyl docos-13-enoate
CID 166098371
15-methylhexadecyl icos-13-enoate
CID 166098140
[(Z)-octadec-9-enyl] 6-methylheptanoate
CID 139815418

Frequently Asked Questions

What is the IUPAC name of 38-methylnonatriacontyl docos-13-enoate?
The IUPAC name of 38-methylnonatriacontyl docos-13-enoate (CID 170564367) is 38-methylnonatriacontyl docos-13-enoate.
What is the SMILES notation for 38-methylnonatriacontyl docos-13-enoate?
The canonical SMILES for 38-methylnonatriacontyl docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 38-methylnonatriacontyl docos-13-enoate?
The InChIKey is OIQFQBYJNYFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122O2/c1-4-5-6-7-8-9-10-11-12-13-31-35-38-41-44-47-50-53-56-59-62(63)64-60-57-54-51-48-45-42-39-36-33-30-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-29-32-34-37-40-43-46-49-52-55-58-61(2)3/h11-12,61H,4-10,13-60H2,1-3H3.
What are the key properties of 38-methylnonatriacontyl docos-13-enoate?
38-methylnonatriacontyl docos-13-enoate has a molecular weight of 899.66 g/mol, XLogP of 22.83, 57 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 38-methylnonatriacontyl docos-13-enoate is sourced from PubChem (CID 170564367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).