2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane

C26H34O2 — CID 175367647

IUPAC2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane
SMILESCC(C)(CCCCC1C=Cc2cccc3cccc1c23)COC1CCCCO1
InChIInChI=1S/C26H34O2/c1-26(2,19-28-24-14-4-6-18-27-24)17-5-3-9-20-15-16-22-11-7-10-21-12-8-13-23(20)25(21)22/h7-8,10-13,15-16,20,24H,3-6,9,14,17-19H2,1-2H3
InChIKeyRNIQUOIHWWYEBY-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.08
Rot. Bonds8

About 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane

2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane (PubChem CID 175367647) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane
PubChem CID175367647
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane
SMILESCC(C)(CCCCC1C=Cc2cccc3cccc1c23)COC1CCCCO1
InChIInChI=1S/C26H34O2/c1-26(2,19-28-24-14-4-6-18-27-24)17-5-3-9-20-15-16-22-11-7-10-21-12-8-13-23(20)25(21)22/h7-8,10-13,15-16,20,24H,3-6,9,14,17-19H2,1-2H3
InChIKeyRNIQUOIHWWYEBY-UHFFFAOYSA-N
XLogP7.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.08
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-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane
CID 175604313
5,5-dimethyl-6-(oxan-2-yloxy)hexan-1-amine
CID 11586665
5,5-dimethyl-6-[(2R)-oxan-2-yl]oxyhexan-1-amine
CID 129364883
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile
CID 129364886
2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
CID 159010066
(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane
CID 129363836
CID 88913892
CID 88913892
(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane
CID 129382393
disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
CID 157116776
N-(1H-phenalen-1-yl)-1H-phenalen-1-amine
CID 23024201
2-(oxan-2-yloxymethyl)-2H-chromen-8-amine
CID 142656378

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane?
The IUPAC name of 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane (CID 175367647) is 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane.
What is the SMILES notation for 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane?
The canonical SMILES for 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane is CC(C)(CCCCC1C=Cc2cccc3cccc1c23)COC1CCCCO1.
What is the InChIKey of 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane?
The InChIKey is RNIQUOIHWWYEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-26(2,19-28-24-14-4-6-18-27-24)17-5-3-9-20-15-16-22-11-7-10-21-12-8-13-23(20)25(21)22/h7-8,10-13,15-16,20,24H,3-6,9,14,17-19H2,1-2H3.
What are the key properties of 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane?
2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane has a molecular weight of 378.56 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane is sourced from PubChem (CID 175367647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).