2-octadecan-5-yloxyethoxymethylbenzene

C27H48O2 — CID 122548106

IUPAC2-octadecan-5-yloxyethoxymethylbenzene
SMILESCCCCCCCCCCCCCC(CCCC)OCCOCc1ccccc1
InChIInChI=1S/C27H48O2/c1-3-5-7-8-9-10-11-12-13-14-18-22-27(21-6-4-2)29-24-23-28-25-26-19-16-15-17-20-26/h15-17,19-20,27H,3-14,18,21-25H2,1-2H3
InChIKeyZMBDASKAPSKAQT-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.48
Rot. Bonds21

About 2-octadecan-5-yloxyethoxymethylbenzene

2-octadecan-5-yloxyethoxymethylbenzene (PubChem CID 122548106) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 2-octadecan-5-yloxyethoxymethylbenzene.

Molecular Properties

Compound Name2-octadecan-5-yloxyethoxymethylbenzene
PubChem CID122548106
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name2-octadecan-5-yloxyethoxymethylbenzene
SMILESCCCCCCCCCCCCCC(CCCC)OCCOCc1ccccc1
InChIInChI=1S/C27H48O2/c1-3-5-7-8-9-10-11-12-13-14-18-22-27(21-6-4-2)29-24-23-28-25-26-19-16-15-17-20-26/h15-17,19-20,27H,3-14,18,21-25H2,1-2H3
InChIKeyZMBDASKAPSKAQT-UHFFFAOYSA-N
XLogP8.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
4-phenylmethoxynonadecan-1-ol
CID 15735676
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
azane;hexoxymethylbenzene
CID 174805489
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045

Frequently Asked Questions

What is the IUPAC name of 2-octadecan-5-yloxyethoxymethylbenzene?
The IUPAC name of 2-octadecan-5-yloxyethoxymethylbenzene (CID 122548106) is 2-octadecan-5-yloxyethoxymethylbenzene.
What is the SMILES notation for 2-octadecan-5-yloxyethoxymethylbenzene?
The canonical SMILES for 2-octadecan-5-yloxyethoxymethylbenzene is CCCCCCCCCCCCCC(CCCC)OCCOCc1ccccc1.
What is the InChIKey of 2-octadecan-5-yloxyethoxymethylbenzene?
The InChIKey is ZMBDASKAPSKAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-3-5-7-8-9-10-11-12-13-14-18-22-27(21-6-4-2)29-24-23-28-25-26-19-16-15-17-20-26/h15-17,19-20,27H,3-14,18,21-25H2,1-2H3.
What are the key properties of 2-octadecan-5-yloxyethoxymethylbenzene?
2-octadecan-5-yloxyethoxymethylbenzene has a molecular weight of 404.68 g/mol, XLogP of 8.48, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecan-5-yloxyethoxymethylbenzene is sourced from PubChem (CID 122548106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).