1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione

C27H42N2O4 — CID 123300159

IUPAC1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione
SMILESCCCCCCCCCC/C=C/c1cc(O)n(CCC(C)CCCN2C(=O)C=CC2=O)c1O
InChIInChI=1S/C27H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-23-21-26(32)29(27(23)33)20-18-22(2)14-13-19-28-24(30)16-17-25(28)31/h12,15-17,21-22,32-33H,3-11,13-14,18-20H2,1-2H3/b15-12+
InChIKeyNLYHWZRWMIXYNA-NTCAYCPXSA-N
MW458.64 g/mol
LogP6.17
Rot. Bonds17

About 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione

1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione (PubChem CID 123300159) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione
PubChem CID123300159
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione
SMILESCCCCCCCCCC/C=C/c1cc(O)n(CCC(C)CCCN2C(=O)C=CC2=O)c1O
InChIInChI=1S/C27H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-23-21-26(32)29(27(23)33)20-18-22(2)14-13-19-28-24(30)16-17-25(28)31/h12,15-17,21-22,32-33H,3-11,13-14,18-20H2,1-2H3/b15-12+
InChIKeyNLYHWZRWMIXYNA-NTCAYCPXSA-N
XLogP6.17
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-dione
CID 123545076
1-(4-methyldodecyl)pyrrole-2,5-dione
CID 70003100
1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione
CID 123979387
1-hexadecylpyrrole-2,5-dione
CID 4526314
1-(9,10-dimethyloctadecyl)pyrrole-2,5-dione
CID 129182834
1-(2-methyldodecyl)pyrrole-2,5-dione
CID 129274681
1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione
CID 162061077
4-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[20-(2,5-dioxopyrrol-1-yl)-10,11-dioctylicosyl]pyrrole-2,5-dione;1-[12-(2,5-dioxopyrrol-1-yl)dodecyl]pyrrole-2,5-dione;1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]pyrrole-2,5-dione;bis(4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione);bis(1-ethylpyrrole-2,5-dione);1-[(E)-octadec-8-enyl]pyrrole-2,5-dione
CID 160969136
12-methylicos-6-ene
CID 91498266
(E)-13-methyltetracos-6-ene
CID 173194183
1-butylpyrrole-2,5-dione;silane
CID 160820729
(E)-10,15-dimethyltricos-3-ene
CID 173194599

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione (CID 123300159) is 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione is CCCCCCCCCC/C=C/c1cc(O)n(CCC(C)CCCN2C(=O)C=CC2=O)c1O.
What is the InChIKey of 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione?
The InChIKey is NLYHWZRWMIXYNA-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-23-21-26(32)29(27(23)33)20-18-22(2)14-13-19-28-24(30)16-17-25(28)31/h12,15-17,21-22,32-33H,3-11,13-14,18-20H2,1-2H3/b15-12+.
What are the key properties of 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione?
1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione has a molecular weight of 458.64 g/mol, XLogP of 6.17, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione is sourced from PubChem (CID 123300159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).