1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one

C28H51NO — CID 135079786

IUPAC1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one
SMILESCCCCCCCCCCCCc1c[nH]cc1C(=O)CCCCCCCCCCC
InChIInChI=1S/C28H51NO/c1-3-5-7-9-11-13-15-16-18-20-22-26-24-29-25-27(26)28(30)23-21-19-17-14-12-10-8-6-4-2/h24-25,29H,3-23H2,1-2H3
InChIKeyPTGGRWUGJSVYDC-UHFFFAOYSA-N
MW417.72 g/mol
LogP9.58
Rot. Bonds22

About 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one

1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one (PubChem CID 135079786) has the molecular formula C28H51NO and a molecular weight of 417.72 g/mol. Its IUPAC name is 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one
PubChem CID135079786
Molecular FormulaC28H51NO
Molecular Weight417.72 g/mol
Exact Mass417.40
IUPAC Name1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one
SMILESCCCCCCCCCCCCc1c[nH]cc1C(=O)CCCCCCCCCCC
InChIInChI=1S/C28H51NO/c1-3-5-7-9-11-13-15-16-18-20-22-26-24-29-25-27(26)28(30)23-21-19-17-14-12-10-8-6-4-2/h24-25,29H,3-23H2,1-2H3
InChIKeyPTGGRWUGJSVYDC-UHFFFAOYSA-N
XLogP9.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-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-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one?
The IUPAC name of 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one (CID 135079786) is 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one.
What is the SMILES notation for 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one?
The canonical SMILES for 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one is CCCCCCCCCCCCc1c[nH]cc1C(=O)CCCCCCCCCCC.
What is the InChIKey of 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one?
The InChIKey is PTGGRWUGJSVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO/c1-3-5-7-9-11-13-15-16-18-20-22-26-24-29-25-27(26)28(30)23-21-19-17-14-12-10-8-6-4-2/h24-25,29H,3-23H2,1-2H3.
What are the key properties of 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one?
1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one has a molecular weight of 417.72 g/mol, XLogP of 9.58, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecyl-1H-pyrrol-3-yl)dodecan-1-one is sourced from PubChem (CID 135079786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).