1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane

C35H56O2 — CID 123755292

IUPAC1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
SMILESCC(C)(C)CC(c1ccc(OC(OCCC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIInChI=1S/C35H56O2/c1-33(2,3)24-31(34(4,5)6)29-12-14-30(15-13-29)37-32(36-17-16-25-10-8-7-9-11-25)35-21-26-18-27(22-35)20-28(19-26)23-35/h12-15,25-28,31-32H,7-11,16-24H2,1-6H3
InChIKeyBBPOEFQLHPGFNB-UHFFFAOYSA-N
MW508.83 g/mol
LogP10.16
Rot. Bonds9

About 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane

1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane (PubChem CID 123755292) has the molecular formula C35H56O2 and a molecular weight of 508.83 g/mol. Its IUPAC name is 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane.

Molecular Properties

Compound Name1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
PubChem CID123755292
Molecular FormulaC35H56O2
Molecular Weight508.83 g/mol
Exact Mass508.43
IUPAC Name1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
SMILESCC(C)(C)CC(c1ccc(OC(OCCC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIInChI=1S/C35H56O2/c1-33(2,3)24-31(34(4,5)6)29-12-14-30(15-13-29)37-32(36-17-16-25-10-8-7-9-11-25)35-21-26-18-27(22-35)20-28(19-26)23-35/h12-15,25-28,31-32H,7-11,16-24H2,1-6H3
InChIKeyBBPOEFQLHPGFNB-UHFFFAOYSA-N
XLogP10.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
CID 159180214
[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol
CID 123635954
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene
CID 157125767
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123766383
1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane
CID 118649886
1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123863336
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(cyclohexylmethoxy)-2-methylpropoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(2-cyclohexyloxyethoxy)methyl]adamantane
CID 157218949
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123324499
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-ethylbenzene
CID 140648633
1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
CID 89398620
1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123451999

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane?
The IUPAC name of 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane (CID 123755292) is 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane.
What is the SMILES notation for 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane?
The canonical SMILES for 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane is CC(C)(C)CC(c1ccc(OC(OCCC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C.
What is the InChIKey of 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane?
The InChIKey is BBPOEFQLHPGFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O2/c1-33(2,3)24-31(34(4,5)6)29-12-14-30(15-13-29)37-32(36-17-16-25-10-8-7-9-11-25)35-21-26-18-27(22-35)20-28(19-26)23-35/h12-15,25-28,31-32H,7-11,16-24H2,1-6H3.
What are the key properties of 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane?
1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane has a molecular weight of 508.83 g/mol, XLogP of 10.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane is sourced from PubChem (CID 123755292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).