2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane

C47H89NO4 — CID 142168416

IUPAC2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
SMILESCC.CC.CC.CCCCCCCCCCCCCCCCCCOCC(CN1C(=O)c2ccccc2C1=O)OCCCCCCCCCCCC
InChIInChI=1S/C41H71NO4.3C2H6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-29-33-45-36-37(46-34-30-26-24-22-14-12-10-8-6-4-2)35-42-40(43)38-31-27-28-32-39(38)41(42)44;3*1-2/h27-28,31-32,37H,3-26,29-30,33-36H2,1-2H3;3*1-2H3
InChIKeyFDPCOYNELOYMEB-UHFFFAOYSA-N
MW732.23 g/mol
LogP14.95
Rot. Bonds33

About 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane

2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane (PubChem CID 142168416) has the molecular formula C47H89NO4 and a molecular weight of 732.23 g/mol. Its IUPAC name is 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
PubChem CID142168416
Molecular FormulaC47H89NO4
Molecular Weight732.23 g/mol
Exact Mass731.68
IUPAC Name2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
SMILESCC.CC.CC.CCCCCCCCCCCCCCCCCCOCC(CN1C(=O)c2ccccc2C1=O)OCCCCCCCCCCCC
InChIInChI=1S/C41H71NO4.3C2H6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-29-33-45-36-37(46-34-30-26-24-22-14-12-10-8-6-4-2)35-42-40(43)38-31-27-28-32-39(38)41(42)44;3*1-2/h27-28,31-32,37H,3-26,29-30,33-36H2,1-2H3;3*1-2H3
InChIKeyFDPCOYNELOYMEB-UHFFFAOYSA-N
XLogP14.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.23
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
CID 67296486
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
CID 163260011
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
CID 102589813
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139959225
2-(3-amino-2-ethoxypropyl)isoindole-1,3-dione
CID 63071392
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
CID 154096403
2-(2-aminohexyl)isoindole-1,3-dione;hydrochloride
CID 122584996

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane?
The IUPAC name of 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane (CID 142168416) is 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane?
The canonical SMILES for 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane is CC.CC.CC.CCCCCCCCCCCCCCCCCCOCC(CN1C(=O)c2ccccc2C1=O)OCCCCCCCCCCCC.
What is the InChIKey of 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane?
The InChIKey is FDPCOYNELOYMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71NO4.3C2H6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-29-33-45-36-37(46-34-30-26-24-22-14-12-10-8-6-4-2)35-42-40(43)38-31-27-28-32-39(38)41(42)44;3*1-2/h27-28,31-32,37H,3-26,29-30,33-36H2,1-2H3;3*1-2H3.
What are the key properties of 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane?
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane has a molecular weight of 732.23 g/mol, XLogP of 14.95, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane is sourced from PubChem (CID 142168416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).