1-pyrrol-1-yltetradecan-1-one

C18H31NO — CID 91591634

IUPAC1-pyrrol-1-yltetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)n1cccc1
InChIInChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h13-14,16-17H,2-12,15H2,1H3
InChIKeyFIEIVHOABDDFNS-UHFFFAOYSA-N
MW277.45 g/mol
LogP5.83
Rot. Bonds12

About 1-pyrrol-1-yltetradecan-1-one

1-pyrrol-1-yltetradecan-1-one (PubChem CID 91591634) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-pyrrol-1-yltetradecan-1-one.

Molecular Properties

Compound Name1-pyrrol-1-yltetradecan-1-one
PubChem CID91591634
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-pyrrol-1-yltetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)n1cccc1
InChIInChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h13-14,16-17H,2-12,15H2,1H3
InChIKeyFIEIVHOABDDFNS-UHFFFAOYSA-N
XLogP5.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-pyrrol-1-yltetradecan-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

Related Compounds

1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride
CID 13481237
1-pyrrol-1-yloctadecan-2-one
CID 3310320
1-imidazol-1-ylicosane-1,4-dione
CID 59547612
pyrrol-1-yl hexadecanoate
CID 174900784
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
nonatriacontan-2-one
CID 141365496
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806

Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-yltetradecan-1-one?
The IUPAC name of 1-pyrrol-1-yltetradecan-1-one (CID 91591634) is 1-pyrrol-1-yltetradecan-1-one.
What is the SMILES notation for 1-pyrrol-1-yltetradecan-1-one?
The canonical SMILES for 1-pyrrol-1-yltetradecan-1-one is CCCCCCCCCCCCCC(=O)n1cccc1.
What is the InChIKey of 1-pyrrol-1-yltetradecan-1-one?
The InChIKey is FIEIVHOABDDFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h13-14,16-17H,2-12,15H2,1H3.
What are the key properties of 1-pyrrol-1-yltetradecan-1-one?
1-pyrrol-1-yltetradecan-1-one has a molecular weight of 277.45 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-yltetradecan-1-one is sourced from PubChem (CID 91591634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).