1-pyrrol-1-yloctadecan-2-one

C22H39NO — CID 3310320

IUPAC1-pyrrol-1-yloctadecan-2-one
SMILESCCCCCCCCCCCCCCCCC(=O)Cn1cccc1
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)21-23-19-16-17-20-23/h16-17,19-20H,2-15,18,21H2,1H3
InChIKeyLLARZLHXYNRWRR-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.93
Rot. Bonds17

About 1-pyrrol-1-yloctadecan-2-one

1-pyrrol-1-yloctadecan-2-one (PubChem CID 3310320) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-pyrrol-1-yloctadecan-2-one.

Molecular Properties

Compound Name1-pyrrol-1-yloctadecan-2-one
PubChem CID3310320
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name1-pyrrol-1-yloctadecan-2-one
SMILESCCCCCCCCCCCCCCCCC(=O)Cn1cccc1
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)21-23-19-16-17-20-23/h16-17,19-20H,2-15,18,21H2,1H3
InChIKeyLLARZLHXYNRWRR-UHFFFAOYSA-N
XLogP6.93
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
1-pyrrol-1-yltetradecan-1-one
CID 91591634
1-heptadecylpyrrole
CID 23344128
dodecan-5-one
CID 29771
1-hydroxynonadecan-4-one
CID 91351841
ethene;tridecan-7-one
CID 159715360

Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-yloctadecan-2-one?
The IUPAC name of 1-pyrrol-1-yloctadecan-2-one (CID 3310320) is 1-pyrrol-1-yloctadecan-2-one.
What is the SMILES notation for 1-pyrrol-1-yloctadecan-2-one?
The canonical SMILES for 1-pyrrol-1-yloctadecan-2-one is CCCCCCCCCCCCCCCCC(=O)Cn1cccc1.
What is the InChIKey of 1-pyrrol-1-yloctadecan-2-one?
The InChIKey is LLARZLHXYNRWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)21-23-19-16-17-20-23/h16-17,19-20H,2-15,18,21H2,1H3.
What are the key properties of 1-pyrrol-1-yloctadecan-2-one?
1-pyrrol-1-yloctadecan-2-one has a molecular weight of 333.56 g/mol, XLogP of 6.93, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-yloctadecan-2-one is sourced from PubChem (CID 3310320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).