3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate

C48H93NO2 — CID 151236288

IUPAC3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C
InChIInChI=1S/C48H93NO2/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-33-38-46(41-43-49(6)45(4)5)39-34-29-26-27-30-35-40-48(50)51-44-42-47(36-31-11-8-2)37-32-12-9-3/h15-16,18-19,45-47H,7-14,17,20-44H2,1-6H3/b16-15-,19-18-
InChIKeyNPIQDRMDOJZAMB-GJLVVWLQSA-N
MW716.28 g/mol
LogP15.76
Rot. Bonds40

About 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate

3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate (PubChem CID 151236288) has the molecular formula C48H93NO2 and a molecular weight of 716.28 g/mol. Its IUPAC name is 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate.

Molecular Properties

Compound Name3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate
PubChem CID151236288
Molecular FormulaC48H93NO2
Molecular Weight716.28 g/mol
Exact Mass715.72
IUPAC Name3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C
InChIInChI=1S/C48H93NO2/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-33-38-46(41-43-49(6)45(4)5)39-34-29-26-27-30-35-40-48(50)51-44-42-47(36-31-11-8-2)37-32-12-9-3/h15-16,18-19,45-47H,7-14,17,20-44H2,1-6H3/b16-15-,19-18-
InChIKeyNPIQDRMDOJZAMB-GJLVVWLQSA-N
XLogP15.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.28
LogP ≤ 515.76
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 (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate?
The IUPAC name of 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate (CID 151236288) is 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate.
What is the SMILES notation for 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate?
The canonical SMILES for 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C.
What is the InChIKey of 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate?
The InChIKey is NPIQDRMDOJZAMB-GJLVVWLQSA-N. The full InChI is InChI=1S/C48H93NO2/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-33-38-46(41-43-49(6)45(4)5)39-34-29-26-27-30-35-40-48(50)51-44-42-47(36-31-11-8-2)37-32-12-9-3/h15-16,18-19,45-47H,7-14,17,20-44H2,1-6H3/b16-15-,19-18-.
What are the key properties of 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate?
3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate has a molecular weight of 716.28 g/mol, XLogP of 15.76, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoate is sourced from PubChem (CID 151236288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).