3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione

C23H39NO2 — CID 67764127

IUPAC3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(25)20-21(2)23(24)26/h10-11,20H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyDUVFOVCOBLIEBK-KHPPLWFESA-N
MW361.57 g/mol
LogP6.34
Rot. Bonds16

About 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione

3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione (PubChem CID 67764127) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
PubChem CID67764127
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(25)20-21(2)23(24)26/h10-11,20H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyDUVFOVCOBLIEBK-KHPPLWFESA-N
XLogP6.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
4-(3-methyl-2,5-dioxopyrrol-1-yl)butanamide
CID 60864499
1-hexadecylpyrrole-2,5-dione
CID 4526314
zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)
CID 173305099
3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
CID 6365999
1-[3-[bis(trimethylsilyl)amino]propyl]-3-methylpyrrole-2,5-dione
CID 67080004
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243
(E)-hexadec-6-ene
CID 5352260

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione (CID 67764127) is 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione is CCCCCCCC/C=C\CCCCCCCCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione?
The InChIKey is DUVFOVCOBLIEBK-KHPPLWFESA-N. The full InChI is InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(25)20-21(2)23(24)26/h10-11,20H,3-9,12-19H2,1-2H3/b11-10-.
What are the key properties of 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione?
3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione has a molecular weight of 361.57 g/mol, XLogP of 6.34, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 67764127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).