2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane

C39H58O4 — CID 175604313

IUPAC2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane
SMILESCC(C)(CCCCC1=CC(CCCCC(C)(C)COC2CCCCO2)c2cccc3cccc1c23)COC1CCCCO1
InChIInChI=1S/C39H58O4/c1-38(2,28-42-35-21-7-11-25-40-35)23-9-5-15-31-27-32(34-20-14-18-30-17-13-19-33(31)37(30)34)16-6-10-24-39(3,4)29-43-36-22-8-12-26-41-36/h13-14,17-20,27,31,35-36H,5-12,15-16,21-26,28-29H2,1-4H3
InChIKeyLCPDZXVKEIAWHZ-UHFFFAOYSA-N
MW590.89 g/mol
LogP10.58
Rot. Bonds16

About 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane

2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane (PubChem CID 175604313) has the molecular formula C39H58O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane.

Molecular Properties

Compound Name2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane
PubChem CID175604313
Molecular FormulaC39H58O4
Molecular Weight590.89 g/mol
Exact Mass590.43
IUPAC Name2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane
SMILESCC(C)(CCCCC1=CC(CCCCC(C)(C)COC2CCCCO2)c2cccc3cccc1c23)COC1CCCCO1
InChIInChI=1S/C39H58O4/c1-38(2,28-42-35-21-7-11-25-40-35)23-9-5-15-31-27-32(34-20-14-18-30-17-13-19-33(31)37(30)34)16-6-10-24-39(3,4)29-43-36-22-8-12-26-41-36/h13-14,17-20,27,31,35-36H,5-12,15-16,21-26,28-29H2,1-4H3
InChIKeyLCPDZXVKEIAWHZ-UHFFFAOYSA-N
XLogP10.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane with MolForge

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Related Compounds

2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane
CID 175367647
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
(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
CID 88913892
CID 88913892
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
2-bromo-6-[2-(oxan-2-yloxy)ethyl]pyridine
CID 59665437

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane?
The IUPAC name of 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane (CID 175604313) is 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane.
What is the SMILES notation for 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane?
The canonical SMILES for 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane is CC(C)(CCCCC1=CC(CCCCC(C)(C)COC2CCCCO2)c2cccc3cccc1c23)COC1CCCCO1.
What is the InChIKey of 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane?
The InChIKey is LCPDZXVKEIAWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O4/c1-38(2,28-42-35-21-7-11-25-40-35)23-9-5-15-31-27-32(34-20-14-18-30-17-13-19-33(31)37(30)34)16-6-10-24-39(3,4)29-43-36-22-8-12-26-41-36/h13-14,17-20,27,31,35-36H,5-12,15-16,21-26,28-29H2,1-4H3.
What are the key properties of 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane?
2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane has a molecular weight of 590.89 g/mol, XLogP of 10.58, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]-1H-phenalen-1-yl]-2,2-dimethylhexoxy]oxane is sourced from PubChem (CID 175604313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).