39-methyltetracontyl (Z)-hexadec-9-enoate

C57H112O2 — CID 166097674

IUPAC39-methyltetracontyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C57H112O2/c1-4-5-6-7-8-9-10-35-39-42-45-48-51-54-57(58)59-55-52-49-46-43-40-37-34-32-30-28-26-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-27-29-31-33-36-38-41-44-47-50-53-56(2)3/h9-10,56H,4-8,11-55H2,1-3H3/b10-9-
InChIKeyMTODZQVIHFXGDL-KTKRTIGZSA-N
MW829.52 g/mol
LogP20.88
Rot. Bonds52

About 39-methyltetracontyl (Z)-hexadec-9-enoate

39-methyltetracontyl (Z)-hexadec-9-enoate (PubChem CID 166097674) has the molecular formula C57H112O2 and a molecular weight of 829.52 g/mol. Its IUPAC name is 39-methyltetracontyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name39-methyltetracontyl (Z)-hexadec-9-enoate
PubChem CID166097674
Molecular FormulaC57H112O2
Molecular Weight829.52 g/mol
Exact Mass828.87
IUPAC Name39-methyltetracontyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C57H112O2/c1-4-5-6-7-8-9-10-35-39-42-45-48-51-54-57(58)59-55-52-49-46-43-40-37-34-32-30-28-26-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-27-29-31-33-36-38-41-44-47-50-53-56(2)3/h9-10,56H,4-8,11-55H2,1-3H3/b10-9-
InChIKeyMTODZQVIHFXGDL-KTKRTIGZSA-N
XLogP20.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.52
LogP ≤ 520.88
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
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 39-methyltetracontyl (Z)-hexadec-9-enoate?
The IUPAC name of 39-methyltetracontyl (Z)-hexadec-9-enoate (CID 166097674) is 39-methyltetracontyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 39-methyltetracontyl (Z)-hexadec-9-enoate?
The canonical SMILES for 39-methyltetracontyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 39-methyltetracontyl (Z)-hexadec-9-enoate?
The InChIKey is MTODZQVIHFXGDL-KTKRTIGZSA-N. The full InChI is InChI=1S/C57H112O2/c1-4-5-6-7-8-9-10-35-39-42-45-48-51-54-57(58)59-55-52-49-46-43-40-37-34-32-30-28-26-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-27-29-31-33-36-38-41-44-47-50-53-56(2)3/h9-10,56H,4-8,11-55H2,1-3H3/b10-9-.
What are the key properties of 39-methyltetracontyl (Z)-hexadec-9-enoate?
39-methyltetracontyl (Z)-hexadec-9-enoate has a molecular weight of 829.52 g/mol, XLogP of 20.88, 52 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 39-methyltetracontyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 166097674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).