4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane

C39H58O3 — CID 159180214

IUPAC4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H44O2.C10H14O/c1-3-21(2)26-9-11-27(12-10-26)31-28(30-14-13-22-7-5-4-6-8-22)29-18-23-15-24(19-29)17-25(16-23)20-29;1-3-8(2)9-4-6-10(11)7-5-9/h9-12,21-25,28H,3-8,13-20H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyKMUFFGBIWALQHF-UHFFFAOYSA-N
MW574.89 g/mol
LogP11.01
Rot. Bonds11

About 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane

4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane (PubChem CID 159180214) has the molecular formula C39H58O3 and a molecular weight of 574.89 g/mol. Its IUPAC name is 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane.

Molecular Properties

Compound Name4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
PubChem CID159180214
Molecular FormulaC39H58O3
Molecular Weight574.89 g/mol
Exact Mass574.44
IUPAC Name4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H44O2.C10H14O/c1-3-21(2)26-9-11-27(12-10-26)31-28(30-14-13-22-7-5-4-6-8-22)29-18-23-15-24(19-29)17-25(16-23)20-29;1-3-8(2)9-4-6-10(11)7-5-9/h9-12,21-25,28H,3-8,13-20H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyKMUFFGBIWALQHF-UHFFFAOYSA-N
XLogP11.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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;1-butan-2-yl-4-phenylmethoxybenzene
CID 157125767
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-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane
CID 118649886
1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
CID 123755292
1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
CID 89398620
1-butan-2-yl-4-[2-cyclohexyl-1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;methane
CID 159455343
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996
1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;1-butan-2-yl-4-(2,2-dimethyl-1-phenylmethoxybutoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylbutoxy]ethyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane
CID 158266175
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
CID 20758424
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene
CID 158900602
(3-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methanol
CID 59460177

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane?
The IUPAC name of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane (CID 159180214) is 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane.
What is the SMILES notation for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane?
The canonical SMILES for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane?
The InChIKey is KMUFFGBIWALQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2.C10H14O/c1-3-21(2)26-9-11-27(12-10-26)31-28(30-14-13-22-7-5-4-6-8-22)29-18-23-15-24(19-29)17-25(16-23)20-29;1-3-8(2)9-4-6-10(11)7-5-9/h9-12,21-25,28H,3-8,13-20H2,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane?
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane has a molecular weight of 574.89 g/mol, XLogP of 11.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane is sourced from PubChem (CID 159180214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).