5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one

C23H41NO2 — CID 164781880

IUPAC5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C=CC1(C)O
InChIInChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22(25)19-20-23(24,2)26/h10-11,19-20,26H,3-9,12-18,21H2,1-2H3/b11-10-
InChIKeyNSXHTZXIUFXZGK-KHPPLWFESA-N
MW363.59 g/mol
LogP6.13
Rot. Bonds16

About 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one

5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one (PubChem CID 164781880) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one.

Molecular Properties

Compound Name5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one
PubChem CID164781880
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C=CC1(C)O
InChIInChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22(25)19-20-23(24,2)26/h10-11,19-20,26H,3-9,12-18,21H2,1-2H3/b11-10-
InChIKeyNSXHTZXIUFXZGK-KHPPLWFESA-N
XLogP6.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one?
The IUPAC name of 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one (CID 164781880) is 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one.
What is the SMILES notation for 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one?
The canonical SMILES for 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one is CCCCCCCC/C=C\CCCCCCCCN1C(=O)C=CC1(C)O.
What is the InChIKey of 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one?
The InChIKey is NSXHTZXIUFXZGK-KHPPLWFESA-N. The full InChI is InChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22(25)19-20-23(24,2)26/h10-11,19-20,26H,3-9,12-18,21H2,1-2H3/b11-10-.
What are the key properties of 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one?
5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one has a molecular weight of 363.59 g/mol, XLogP of 6.13, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one is sourced from PubChem (CID 164781880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).