3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione

C34H59NO3 — CID 6437122

IUPAC3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1C(=O)C=C(CCCCCCCCCCCC)C1=O
InChIInChI=1S/C34H59NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32(36)35-33(37)30-31(34(35)38)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,30H,3-15,18-29H2,1-2H3/b17-16-
InChIKeyXCVURMXOQZJOGJ-MSUUIHNZSA-N
MW529.85 g/mol
LogP10.16
Rot. Bonds26

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

3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione (PubChem CID 6437122) has the molecular formula C34H59NO3 and a molecular weight of 529.85 g/mol. Its IUPAC name is 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione
PubChem CID6437122
Molecular FormulaC34H59NO3
Molecular Weight529.85 g/mol
Exact Mass529.45
IUPAC Name3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1C(=O)C=C(CCCCCCCCCCCC)C1=O
InChIInChI=1S/C34H59NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32(36)35-33(37)30-31(34(35)38)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,30H,3-15,18-29H2,1-2H3/b17-16-
InChIKeyXCVURMXOQZJOGJ-MSUUIHNZSA-N
XLogP10.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione?
The IUPAC name of 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione (CID 6437122) is 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione?
The canonical SMILES for 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione is CCCCCCCC/C=C\CCCCCCCC(=O)N1C(=O)C=C(CCCCCCCCCCCC)C1=O.
What is the InChIKey of 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione?
The InChIKey is XCVURMXOQZJOGJ-MSUUIHNZSA-N. The full InChI is InChI=1S/C34H59NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32(36)35-33(37)30-31(34(35)38)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,30H,3-15,18-29H2,1-2H3/b17-16-.
What are the key properties of 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione?
3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione has a molecular weight of 529.85 g/mol, XLogP of 10.16, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1-[(Z)-octadec-9-enoyl]pyrrole-2,5-dione is sourced from PubChem (CID 6437122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).