1-(1H-pyrrol-3-yl)octadecan-1-one

C22H39NO — CID 15710295

IUPAC1-(1H-pyrrol-3-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cc[nH]c1
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)21-18-19-23-20-21/h18-20,23H,2-17H2,1H3
InChIKeyBEGNGOQDQRSNHD-UHFFFAOYSA-N
MW333.56 g/mol
LogP7.46
Rot. Bonds17

About 1-(1H-pyrrol-3-yl)octadecan-1-one

1-(1H-pyrrol-3-yl)octadecan-1-one (PubChem CID 15710295) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-(1H-pyrrol-3-yl)octadecan-1-one.

Molecular Properties

Compound Name1-(1H-pyrrol-3-yl)octadecan-1-one
PubChem CID15710295
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name1-(1H-pyrrol-3-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cc[nH]c1
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)21-18-19-23-20-21/h18-20,23H,2-17H2,1H3
InChIKeyBEGNGOQDQRSNHD-UHFFFAOYSA-N
XLogP7.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1H-pyrrol-3-yl)octadecan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-3-yl)octadecan-1-one?
The IUPAC name of 1-(1H-pyrrol-3-yl)octadecan-1-one (CID 15710295) is 1-(1H-pyrrol-3-yl)octadecan-1-one.
What is the SMILES notation for 1-(1H-pyrrol-3-yl)octadecan-1-one?
The canonical SMILES for 1-(1H-pyrrol-3-yl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1cc[nH]c1.
What is the InChIKey of 1-(1H-pyrrol-3-yl)octadecan-1-one?
The InChIKey is BEGNGOQDQRSNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)21-18-19-23-20-21/h18-20,23H,2-17H2,1H3.
What are the key properties of 1-(1H-pyrrol-3-yl)octadecan-1-one?
1-(1H-pyrrol-3-yl)octadecan-1-one has a molecular weight of 333.56 g/mol, XLogP of 7.46, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-3-yl)octadecan-1-one is sourced from PubChem (CID 15710295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).