2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione

C48H77NO4 — CID 77448116

IUPAC2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione
SMILESCCCCCC=CCC=CCCCCCCCCOC(OCCCCCCCCC=CCC=CCCCCC)C(C)(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C48H77NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-52-47(48(3,4)49-45(50)43-39-35-36-40-44(43)46(49)51)53-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,35-36,39-40,47H,5-12,17-18,23-34,37-38,41-42H2,1-4H3
InChIKeyMRWILDJEIZUMKM-UHFFFAOYSA-N
MW732.15 g/mol
LogP14.05
Rot. Bonds34

About 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione

2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione (PubChem CID 77448116) has the molecular formula C48H77NO4 and a molecular weight of 732.15 g/mol. Its IUPAC name is 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione
PubChem CID77448116
Molecular FormulaC48H77NO4
Molecular Weight732.15 g/mol
Exact Mass731.59
IUPAC Name2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione
SMILESCCCCCC=CCC=CCCCCCCCCOC(OCCCCCCCCC=CCC=CCCCCC)C(C)(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C48H77NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-52-47(48(3,4)49-45(50)43-39-35-36-40-44(43)46(49)51)53-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,35-36,39-40,47H,5-12,17-18,23-34,37-38,41-42H2,1-4H3
InChIKeyMRWILDJEIZUMKM-UHFFFAOYSA-N
XLogP14.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.15
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
CID 67296486
2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one
CID 129190547
N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine
CID 76749824
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078
2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
CID 53339128
2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene
CID 123936559
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite
CID 88726747
CID 70492452
CID 70492452

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione (CID 77448116) is 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione is CCCCCC=CCC=CCCCCCCCCOC(OCCCCCCCCC=CCC=CCCCCC)C(C)(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione?
The InChIKey is MRWILDJEIZUMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-52-47(48(3,4)49-45(50)43-39-35-36-40-44(43)46(49)51)53-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,35-36,39-40,47H,5-12,17-18,23-34,37-38,41-42H2,1-4H3.
What are the key properties of 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione?
2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione has a molecular weight of 732.15 g/mol, XLogP of 14.05, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 77448116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).