pyrrol-1-yl hexadecanoate

C20H35NO2 — CID 174900784

IUPACpyrrol-1-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)On1cccc1
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-21-18-15-16-19-21/h15-16,18-19H,2-14,17H2,1H3
InChIKeyVFQZIIVQXZLWLL-UHFFFAOYSA-N
MW321.50 g/mol
LogP5.92
Rot. Bonds15

About pyrrol-1-yl hexadecanoate

pyrrol-1-yl hexadecanoate (PubChem CID 174900784) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is pyrrol-1-yl hexadecanoate.

Molecular Properties

Compound Namepyrrol-1-yl hexadecanoate
PubChem CID174900784
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Namepyrrol-1-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)On1cccc1
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-21-18-15-16-19-21/h15-16,18-19H,2-14,17H2,1H3
InChIKeyVFQZIIVQXZLWLL-UHFFFAOYSA-N
XLogP5.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pyrrol-1-yl hexadecanoate 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

imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl heptanoate
CID 175410491
imidazol-1-yl hexanoate;iron
CID 175419360
imidazol-1-yl (Z)-octadec-9-enoate
CID 141294503
1-pyrrol-1-yltetradecan-1-one
CID 91591634
octanoyl tridecaneperoxoate
CID 141014591
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
heptadecanoyl heptadecaneperoxoate
CID 53438513
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of pyrrol-1-yl hexadecanoate?
The IUPAC name of pyrrol-1-yl hexadecanoate (CID 174900784) is pyrrol-1-yl hexadecanoate.
What is the SMILES notation for pyrrol-1-yl hexadecanoate?
The canonical SMILES for pyrrol-1-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)On1cccc1.
What is the InChIKey of pyrrol-1-yl hexadecanoate?
The InChIKey is VFQZIIVQXZLWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-21-18-15-16-19-21/h15-16,18-19H,2-14,17H2,1H3.
What are the key properties of pyrrol-1-yl hexadecanoate?
pyrrol-1-yl hexadecanoate has a molecular weight of 321.50 g/mol, XLogP of 5.92, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrol-1-yl hexadecanoate is sourced from PubChem (CID 174900784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).