3-hexadecylpyrrol-2-one

C20H35NO — CID 150024905

IUPAC3-hexadecylpyrrol-2-one
SMILESCCCCCCCCCCCCCCCCC1=CC=NC1=O
InChIInChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-21-20(19)22/h17-18H,2-16H2,1H3
InChIKeyDGALVIJYDNUJGM-UHFFFAOYSA-N
MW305.51 g/mol
LogP6.40
Rot. Bonds15

About 3-hexadecylpyrrol-2-one

3-hexadecylpyrrol-2-one (PubChem CID 150024905) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is 3-hexadecylpyrrol-2-one.

Molecular Properties

Compound Name3-hexadecylpyrrol-2-one
PubChem CID150024905
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name3-hexadecylpyrrol-2-one
SMILESCCCCCCCCCCCCCCCCC1=CC=NC1=O
InChIInChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-21-20(19)22/h17-18H,2-16H2,1H3
InChIKeyDGALVIJYDNUJGM-UHFFFAOYSA-N
XLogP6.40
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Pentylpyridine-2,3-dione
CID 77379890
(6Z)-6-propyl-4,5-dihydro-3H-azocin-2-one
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3-Octylpyrrol-2-one
CID 140967878
3-Butylpyrrol-2-one
CID 140993562
3-Pentylpyrrol-2-one
CID 141007598
3-Dodecylazepin-2-one
CID 141035638
3-Propylpyrrol-2-one
CID 154287731
(Z,2E)-N,2-di(ethylidene)octadec-9-enamide
CID 166515126
(Z,2E)-N,2-di(ethylidene)docos-13-enamide
CID 166515127
(2E)-N,2-di(ethylidene)docosanamide
CID 166515128
(2E)-N,2-di(propylidene)octadecanamide
CID 166515129
1-(2-Oxopyrrol-3-yl)heptane-2,4-dione
CID 167557917

Frequently Asked Questions

What is the IUPAC name of 3-hexadecylpyrrol-2-one?
The IUPAC name of 3-hexadecylpyrrol-2-one (CID 150024905) is 3-hexadecylpyrrol-2-one.
What is the SMILES notation for 3-hexadecylpyrrol-2-one?
The canonical SMILES for 3-hexadecylpyrrol-2-one is CCCCCCCCCCCCCCCCC1=CC=NC1=O.
What is the InChIKey of 3-hexadecylpyrrol-2-one?
The InChIKey is DGALVIJYDNUJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-21-20(19)22/h17-18H,2-16H2,1H3.
What are the key properties of 3-hexadecylpyrrol-2-one?
3-hexadecylpyrrol-2-one has a molecular weight of 305.51 g/mol, XLogP of 6.40, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylpyrrol-2-one is sourced from PubChem (CID 150024905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).