1-hexadecylpyrrole-2,5-dione

C20H35NO2 — CID 4526314

IUPAC1-hexadecylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(21)23/h16-17H,2-15,18H2,1H3
InChIKeyQKMBVFKXQWIKOZ-UHFFFAOYSA-N
MW321.50 g/mol
LogP5.39
Rot. Bonds15

About 1-hexadecylpyrrole-2,5-dione

1-hexadecylpyrrole-2,5-dione (PubChem CID 4526314) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is 1-hexadecylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexadecylpyrrole-2,5-dione
PubChem CID4526314
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Name1-hexadecylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(21)23/h16-17H,2-15,18H2,1H3
InChIKeyQKMBVFKXQWIKOZ-UHFFFAOYSA-N
XLogP5.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butylpyrrole-2,5-dione;silane
CID 160820729
1-(9,10-dimethyloctadecyl)pyrrole-2,5-dione
CID 129182834
azane;1-[7-(2,5-dioxopyrrol-1-yl)heptyl]pyrrole-2,5-dione;propan-1-amine
CID 70219860
1-(4-methyldodecyl)pyrrole-2,5-dione
CID 70003100
1-[7-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-heptyl-3-nonylcyclohexyl]heptyl]pyrrole-2,5-dione
CID 164776468
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione
CID 170380794
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 54422331
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
1-(14-sulfanyltetradecyl)pyrrole-2,5-dione
CID 173127689
1-(13-sulfanyltridecyl)pyrrole-2,5-dione
CID 173127544

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyrrole-2,5-dione?
The IUPAC name of 1-hexadecylpyrrole-2,5-dione (CID 4526314) is 1-hexadecylpyrrole-2,5-dione.
What is the SMILES notation for 1-hexadecylpyrrole-2,5-dione?
The canonical SMILES for 1-hexadecylpyrrole-2,5-dione is CCCCCCCCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-hexadecylpyrrole-2,5-dione?
The InChIKey is QKMBVFKXQWIKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(21)23/h16-17H,2-15,18H2,1H3.
What are the key properties of 1-hexadecylpyrrole-2,5-dione?
1-hexadecylpyrrole-2,5-dione has a molecular weight of 321.50 g/mol, XLogP of 5.39, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyrrole-2,5-dione is sourced from PubChem (CID 4526314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).