3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione

C45H80N2O4 — CID 170380737

IUPAC3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(C2C=C(C)C3C(=O)N(C(CC)(CC)CCCCCCCCC(C)C(C)CCCCCC)C(O)C3C2)C1=O
InChIInChI=1S/C45H80N2O4/c1-8-12-14-16-19-22-26-30-46-40(48)33-38(42(46)49)37-31-36(7)41-39(32-37)43(50)47(44(41)51)45(10-3,11-4)29-25-21-18-17-20-24-28-35(6)34(5)27-23-15-13-9-2/h31,34-35,37-39,41,43,50H,8-30,32-33H2,1-7H3
InChIKeyUKYJKYAXCSAVMN-UHFFFAOYSA-N
MW713.14 g/mol
LogP11.39
Rot. Bonds27

About 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione

3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione (PubChem CID 170380737) has the molecular formula C45H80N2O4 and a molecular weight of 713.14 g/mol. Its IUPAC name is 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione
PubChem CID170380737
Molecular FormulaC45H80N2O4
Molecular Weight713.14 g/mol
Exact Mass712.61
IUPAC Name3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(C2C=C(C)C3C(=O)N(C(CC)(CC)CCCCCCCCC(C)C(C)CCCCCC)C(O)C3C2)C1=O
InChIInChI=1S/C45H80N2O4/c1-8-12-14-16-19-22-26-30-46-40(48)33-38(42(46)49)37-31-36(7)41-39(32-37)43(50)47(44(41)51)45(10-3,11-4)29-25-21-18-17-20-24-28-35(6)34(5)27-23-15-13-9-2/h31,34-35,37-39,41,43,50H,8-30,32-33H2,1-7H3
InChIKeyUKYJKYAXCSAVMN-UHFFFAOYSA-N
XLogP11.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.14
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione (CID 170380737) is 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione is CCCCCCCCCN1C(=O)CC(C2C=C(C)C3C(=O)N(C(CC)(CC)CCCCCCCCC(C)C(C)CCCCCC)C(O)C3C2)C1=O.
What is the InChIKey of 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione?
The InChIKey is UKYJKYAXCSAVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N2O4/c1-8-12-14-16-19-22-26-30-46-40(48)33-38(42(46)49)37-31-36(7)41-39(32-37)43(50)47(44(41)51)45(10-3,11-4)29-25-21-18-17-20-24-28-35(6)34(5)27-23-15-13-9-2/h31,34-35,37-39,41,43,50H,8-30,32-33H2,1-7H3.
What are the key properties of 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione?
3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione has a molecular weight of 713.14 g/mol, XLogP of 11.39, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione is sourced from PubChem (CID 170380737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).