3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate

C41H79NO2 — CID 167104424

IUPAC3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate
SMILESC=C(CCC(CCCCCCCCC)CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)C1CCN(C)C1
InChIInChI=1S/C41H79NO2/c1-6-9-12-13-14-17-22-27-38(31-30-37(4)40-32-34-42(5)36-40)28-23-18-15-16-19-24-29-41(43)44-35-33-39(25-20-10-7-2)26-21-11-8-3/h38-40H,4,6-36H2,1-3,5H3
InChIKeyYROWYPLLBSAFJT-UHFFFAOYSA-N
MW618.09 g/mol
LogP12.86
Rot. Bonds32

About 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate

3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate (PubChem CID 167104424) has the molecular formula C41H79NO2 and a molecular weight of 618.09 g/mol. Its IUPAC name is 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate.

Molecular Properties

Compound Name3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate
PubChem CID167104424
Molecular FormulaC41H79NO2
Molecular Weight618.09 g/mol
Exact Mass617.61
IUPAC Name3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate
SMILESC=C(CCC(CCCCCCCCC)CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)C1CCN(C)C1
InChIInChI=1S/C41H79NO2/c1-6-9-12-13-14-17-22-27-38(31-30-37(4)40-32-34-42(5)36-40)28-23-18-15-16-19-24-29-41(43)44-35-33-39(25-20-10-7-2)26-21-11-8-3/h38-40H,4,6-36H2,1-3,5H3
InChIKeyYROWYPLLBSAFJT-UHFFFAOYSA-N
XLogP12.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 512.86
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 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate?
The IUPAC name of 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate (CID 167104424) is 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate.
What is the SMILES notation for 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate?
The canonical SMILES for 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate is C=C(CCC(CCCCCCCCC)CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)C1CCN(C)C1.
What is the InChIKey of 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate?
The InChIKey is YROWYPLLBSAFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO2/c1-6-9-12-13-14-17-22-27-38(31-30-37(4)40-32-34-42(5)36-40)28-23-18-15-16-19-24-29-41(43)44-35-33-39(25-20-10-7-2)26-21-11-8-3/h38-40H,4,6-36H2,1-3,5H3.
What are the key properties of 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate?
3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate has a molecular weight of 618.09 g/mol, XLogP of 12.86, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate is sourced from PubChem (CID 167104424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).