24-methylpentacosyl (Z)-octadec-9-enoate

C44H86O2 — CID 166097820

IUPAC24-methylpentacosyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86O2/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-41-44(45)46-42-39-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-40-43(2)3/h11,19,43H,4-10,12-18,20-42H2,1-3H3/b19-11-
InChIKeyJSSRTXBWJWXIJA-ODLFYWEKSA-N
MW647.17 g/mol
LogP15.81
Rot. Bonds39

About 24-methylpentacosyl (Z)-octadec-9-enoate

24-methylpentacosyl (Z)-octadec-9-enoate (PubChem CID 166097820) has the molecular formula C44H86O2 and a molecular weight of 647.17 g/mol. Its IUPAC name is 24-methylpentacosyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name24-methylpentacosyl (Z)-octadec-9-enoate
PubChem CID166097820
Molecular FormulaC44H86O2
Molecular Weight647.17 g/mol
Exact Mass646.66
IUPAC Name24-methylpentacosyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86O2/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-41-44(45)46-42-39-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-40-43(2)3/h11,19,43H,4-10,12-18,20-42H2,1-3H3/b19-11-
InChIKeyJSSRTXBWJWXIJA-ODLFYWEKSA-N
XLogP15.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 515.81
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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Frequently Asked Questions

What is the IUPAC name of 24-methylpentacosyl (Z)-octadec-9-enoate?
The IUPAC name of 24-methylpentacosyl (Z)-octadec-9-enoate (CID 166097820) is 24-methylpentacosyl (Z)-octadec-9-enoate.
What is the SMILES notation for 24-methylpentacosyl (Z)-octadec-9-enoate?
The canonical SMILES for 24-methylpentacosyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 24-methylpentacosyl (Z)-octadec-9-enoate?
The InChIKey is JSSRTXBWJWXIJA-ODLFYWEKSA-N. The full InChI is InChI=1S/C44H86O2/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-41-44(45)46-42-39-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-40-43(2)3/h11,19,43H,4-10,12-18,20-42H2,1-3H3/b19-11-.
What are the key properties of 24-methylpentacosyl (Z)-octadec-9-enoate?
24-methylpentacosyl (Z)-octadec-9-enoate has a molecular weight of 647.17 g/mol, XLogP of 15.81, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methylpentacosyl (Z)-octadec-9-enoate is sourced from PubChem (CID 166097820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).