6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate

C49H97NO2 — CID 144641665

IUPAC6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
SMILESCCCCCC(CCCCC)CCCCCCCCCC(CCCCCCCCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1
InChIInChI=1S/C49H97NO2/c1-5-9-23-34-46(35-24-10-6-2)38-27-19-15-13-17-21-29-40-48(52-49(51)42-33-45-50-43-31-32-44-50)41-30-22-18-14-16-20-28-39-47(36-25-11-7-3)37-26-12-8-4/h46-48H,5-45H2,1-4H3
InChIKeyVJKFILUPMLDACF-UHFFFAOYSA-N
MW732.32 g/mol
LogP16.35
Rot. Bonds41

About 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate

6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate (PubChem CID 144641665) has the molecular formula C49H97NO2 and a molecular weight of 732.32 g/mol. Its IUPAC name is 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Name6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
PubChem CID144641665
Molecular FormulaC49H97NO2
Molecular Weight732.32 g/mol
Exact Mass731.75
IUPAC Name6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
SMILESCCCCCC(CCCCC)CCCCCCCCCC(CCCCCCCCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1
InChIInChI=1S/C49H97NO2/c1-5-9-23-34-46(35-24-10-6-2)38-27-19-15-13-17-21-29-40-48(52-49(51)42-33-45-50-43-31-32-44-50)41-30-22-18-14-16-20-28-39-47(36-25-11-7-3)37-26-12-8-4/h46-48H,5-45H2,1-4H3
InChIKeyVJKFILUPMLDACF-UHFFFAOYSA-N
XLogP16.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.32
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
CID 164730047
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate?
The IUPAC name of 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate (CID 144641665) is 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate is CCCCCC(CCCCC)CCCCCCCCCC(CCCCCCCCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.
What is the InChIKey of 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate?
The InChIKey is VJKFILUPMLDACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO2/c1-5-9-23-34-46(35-24-10-6-2)38-27-19-15-13-17-21-29-40-48(52-49(51)42-33-45-50-43-31-32-44-50)41-30-22-18-14-16-20-28-39-47(36-25-11-7-3)37-26-12-8-4/h46-48H,5-45H2,1-4H3.
What are the key properties of 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate?
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate has a molecular weight of 732.32 g/mol, XLogP of 16.35, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 144641665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).