3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene

C24H42O5 — CID 118402269

IUPAC3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene
SMILES[2H]CCCOCC(COCCC[2H])(COCCC[2H])COCCCOCc1ccccc1
InChIInChI=1S/C24H42O5/c1-4-13-26-19-24(20-27-14-5-2,21-28-15-6-3)22-29-17-10-16-25-18-23-11-8-7-9-12-23/h7-9,11-12H,4-6,10,13-22H2,1-3H3/i1D,2D,3D
InChIKeyNJDNRYCUDFLWDZ-CBYSEHNBSA-N
MW413.61 g/mol
LogP4.88
Rot. Bonds23

About 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene

3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene (PubChem CID 118402269) has the molecular formula C24H42O5 and a molecular weight of 413.61 g/mol. Its IUPAC name is 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene.

Molecular Properties

Compound Name3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene
PubChem CID118402269
Molecular FormulaC24H42O5
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC Name3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene
SMILES[2H]CCCOCC(COCCC[2H])(COCCC[2H])COCCCOCc1ccccc1
InChIInChI=1S/C24H42O5/c1-4-13-26-19-24(20-27-14-5-2,21-28-15-6-3)22-29-17-10-16-25-18-23-11-8-7-9-12-23/h7-9,11-12H,4-6,10,13-22H2,1-3H3/i1D,2D,3D
InChIKeyNJDNRYCUDFLWDZ-CBYSEHNBSA-N
XLogP4.88
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 153014245
2,2-dimethyl-3-(3-phenylmethoxypropoxy)propan-1-ol
CID 165127154
butoxymethylbenzene;ethane
CID 145341806
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
lithium;butoxymethylbenzene;hydride
CID 175482454
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene?
The IUPAC name of 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene (CID 118402269) is 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene.
What is the SMILES notation for 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene?
The canonical SMILES for 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene is [2H]CCCOCC(COCCC[2H])(COCCC[2H])COCCCOCc1ccccc1.
What is the InChIKey of 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene?
The InChIKey is NJDNRYCUDFLWDZ-CBYSEHNBSA-N. The full InChI is InChI=1S/C24H42O5/c1-4-13-26-19-24(20-27-14-5-2,21-28-15-6-3)22-29-17-10-16-25-18-23-11-8-7-9-12-23/h7-9,11-12H,4-6,10,13-22H2,1-3H3/i1D,2D,3D.
What are the key properties of 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene?
3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene has a molecular weight of 413.61 g/mol, XLogP of 4.88, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene is sourced from PubChem (CID 118402269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).