3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate

C47H91NO2 — CID 166035404

IUPAC3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C
InChIInChI=1S/C47H91NO2/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32-37-45(40-42-48(6)44(4)5)38-33-28-26-29-34-39-47(49)50-43-41-46(35-30-11-8-2)36-31-12-9-3/h15-16,18-19,44-46H,7-14,17,20-43H2,1-6H3/b16-15-,19-18-
InChIKeyUGLGLGGMXXSZEV-GJLVVWLQSA-N
MW702.25 g/mol
LogP15.37
Rot. Bonds39

About 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate

3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate (PubChem CID 166035404) has the molecular formula C47H91NO2 and a molecular weight of 702.25 g/mol. Its IUPAC name is 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate.

Molecular Properties

Compound Name3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate
PubChem CID166035404
Molecular FormulaC47H91NO2
Molecular Weight702.25 g/mol
Exact Mass701.70
IUPAC Name3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C
InChIInChI=1S/C47H91NO2/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32-37-45(40-42-48(6)44(4)5)38-33-28-26-29-34-39-47(49)50-43-41-46(35-30-11-8-2)36-31-12-9-3/h15-16,18-19,44-46H,7-14,17,20-43H2,1-6H3/b16-15-,19-18-
InChIKeyUGLGLGGMXXSZEV-GJLVVWLQSA-N
XLogP15.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.25
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate?
The IUPAC name of 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate (CID 166035404) is 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate.
What is the SMILES notation for 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate?
The canonical SMILES for 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C.
What is the InChIKey of 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate?
The InChIKey is UGLGLGGMXXSZEV-GJLVVWLQSA-N. The full InChI is InChI=1S/C47H91NO2/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32-37-45(40-42-48(6)44(4)5)38-33-28-26-29-34-39-47(49)50-43-41-46(35-30-11-8-2)36-31-12-9-3/h15-16,18-19,44-46H,7-14,17,20-43H2,1-6H3/b16-15-,19-18-.
What are the key properties of 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate?
3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate has a molecular weight of 702.25 g/mol, XLogP of 15.37, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl (19Z,22Z)-9-[2-[methyl(propan-2-yl)amino]ethyl]octacosa-19,22-dienoate is sourced from PubChem (CID 166035404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).