2-(2-heptoxyethoxy)ethoxymethylbenzene

C18H30O3 — CID 123339460

IUPAC2-(2-heptoxyethoxy)ethoxymethylbenzene
SMILESCCCCCCCOCCOCCOCc1ccccc1
InChIInChI=1S/C18H30O3/c1-2-3-4-5-9-12-19-13-14-20-15-16-21-17-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17H2,1H3
InChIKeyCQVDBLIKHRFISY-UHFFFAOYSA-N
MW294.43 g/mol
LogP4.21
Rot. Bonds14

About 2-(2-heptoxyethoxy)ethoxymethylbenzene

2-(2-heptoxyethoxy)ethoxymethylbenzene (PubChem CID 123339460) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 2-(2-heptoxyethoxy)ethoxymethylbenzene.

Molecular Properties

Compound Name2-(2-heptoxyethoxy)ethoxymethylbenzene
PubChem CID123339460
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name2-(2-heptoxyethoxy)ethoxymethylbenzene
SMILESCCCCCCCOCCOCCOCc1ccccc1
InChIInChI=1S/C18H30O3/c1-2-3-4-5-9-12-19-13-14-20-15-16-21-17-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17H2,1H3
InChIKeyCQVDBLIKHRFISY-UHFFFAOYSA-N
XLogP4.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecoxyethoxymethylbenzene
CID 19965709
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
azane;hexoxymethylbenzene
CID 174805489
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
butoxymethylbenzene;ethane
CID 145341806
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
icos-13-ynoxymethylbenzene
CID 134976299
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
1-bromotridecane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-dodecoxyethoxymethylbenzene;ethane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 159782559
lithium;butoxymethylbenzene;hydride
CID 175482454

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptoxyethoxy)ethoxymethylbenzene?
The IUPAC name of 2-(2-heptoxyethoxy)ethoxymethylbenzene (CID 123339460) is 2-(2-heptoxyethoxy)ethoxymethylbenzene.
What is the SMILES notation for 2-(2-heptoxyethoxy)ethoxymethylbenzene?
The canonical SMILES for 2-(2-heptoxyethoxy)ethoxymethylbenzene is CCCCCCCOCCOCCOCc1ccccc1.
What is the InChIKey of 2-(2-heptoxyethoxy)ethoxymethylbenzene?
The InChIKey is CQVDBLIKHRFISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-5-9-12-19-13-14-20-15-16-21-17-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17H2,1H3.
What are the key properties of 2-(2-heptoxyethoxy)ethoxymethylbenzene?
2-(2-heptoxyethoxy)ethoxymethylbenzene has a molecular weight of 294.43 g/mol, XLogP of 4.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptoxyethoxy)ethoxymethylbenzene is sourced from PubChem (CID 123339460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).