2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione

C34H53NO4 — CID 67296486

IUPAC2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
SMILESCCCCCC=CCC=CCCCCCCCCOC(CN1C(=O)c2ccccc2C1=O)OCCCCCC
InChIInChI=1S/C34H53NO4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-28-39-32(38-27-23-8-6-4-2)29-35-33(36)30-25-21-22-26-31(30)34(35)37/h10-11,13-14,21-22,25-26,32H,3-9,12,15-20,23-24,27-29H2,1-2H3
InChIKeyHXPPYWDLADJJSY-UHFFFAOYSA-N
MW539.80 g/mol
LogP9.04
Rot. Bonds24

About 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione

2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione (PubChem CID 67296486) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
PubChem CID67296486
Molecular FormulaC34H53NO4
Molecular Weight539.80 g/mol
Exact Mass539.40
IUPAC Name2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
SMILESCCCCCC=CCC=CCCCCCCCCOC(CN1C(=O)c2ccccc2C1=O)OCCCCCC
InChIInChI=1S/C34H53NO4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-28-39-32(38-27-23-8-6-4-2)29-35-33(36)30-25-21-22-26-31(30)34(35)37/h10-11,13-14,21-22,25-26,32H,3-9,12,15-20,23-24,27-29H2,1-2H3
InChIKeyHXPPYWDLADJJSY-UHFFFAOYSA-N
XLogP9.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 59.04
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-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-ethoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]-3-methylideneisoindol-1-one
CID 129190547
2-[2-methyl-1,1-bis(octadeca-9,12-dienoxy)propan-2-yl]isoindole-1,3-dione
CID 77448116
1-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)-3-methyl-4-prop-1-enylpyrrole-2,5-dione
CID 123146093
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
2-[2-[(9Z)-9-[(3E)-4,5-dipentylcyclooct-3-en-1-ylidene]nonoxy]-2-nonoxyethyl]isoindole-1,3-dione
CID 129190512
2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
CID 53339128
1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
CID 53304085
[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
CID 165175118
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol
CID 53340855
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione (CID 67296486) is 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione is CCCCCC=CCC=CCCCCCCCCOC(CN1C(=O)c2ccccc2C1=O)OCCCCCC.
What is the InChIKey of 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione?
The InChIKey is HXPPYWDLADJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-28-39-32(38-27-23-8-6-4-2)29-35-33(36)30-25-21-22-26-31(30)34(35)37/h10-11,13-14,21-22,25-26,32H,3-9,12,15-20,23-24,27-29H2,1-2H3.
What are the key properties of 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione?
2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione has a molecular weight of 539.80 g/mol, XLogP of 9.04, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione is sourced from PubChem (CID 67296486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).