3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione

C38H71NO3 — CID 175131096

IUPAC3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCCCCC)C(=O)N(CCO)C1=O
InChIInChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-36(38(42)39(33-34-40)37(35)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-34H2,1-2H3
InChIKeyRHGWWMPQYIBDRP-UHFFFAOYSA-N
MW589.99 g/mol
LogP11.39
Rot. Bonds32

About 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione

3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 175131096) has the molecular formula C38H71NO3 and a molecular weight of 589.99 g/mol. Its IUPAC name is 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID175131096
Molecular FormulaC38H71NO3
Molecular Weight589.99 g/mol
Exact Mass589.54
IUPAC Name3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCCCCC)C(=O)N(CCO)C1=O
InChIInChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-36(38(42)39(33-34-40)37(35)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-34H2,1-2H3
InChIKeyRHGWWMPQYIBDRP-UHFFFAOYSA-N
XLogP11.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.99
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Dioleoylethanolamine
CID 87148172
N-oleoyl,N-stearoylethanolamine
CID 175464462
2-Hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione
CID 57090950
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 59769098
N-palmitoyl,N-oleoylethanolamine
CID 150069702
N-palmitoyl,N-palmitoleoylethanolamine
CID 178328674
N-palmitoleoyl,N-margaroylethanolamine
CID 178328675
N-oleoyl,N-margaroylethanolamine
CID 178328676
N-oleoyl,N-nonadecanoylethanolamine
CID 178328677
N-oleoyl,N-arachidoylethanolamine
CID 178328678
N-palmitoyl,N-linoleoylethanolamine
CID 178328679
(Dilinoleoyl)ethanolamine
CID 129725200

Frequently Asked Questions

What is the IUPAC name of 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 175131096) is 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCCCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCCCCC)C(=O)N(CCO)C1=O.
What is the InChIKey of 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is RHGWWMPQYIBDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-36(38(42)39(33-34-40)37(35)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-34H2,1-2H3.
What are the key properties of 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 589.99 g/mol, XLogP of 11.39, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 175131096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).