2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane

C28H44O2 — CID 118649878

IUPAC2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
SMILESCCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(CC)(CC)CC)cc1
InChIInChI=1S/C28H44O2/c1-6-19(5)22-10-12-25(13-11-22)29-27(28(7-2,8-3)9-4)30-26-23-15-20-14-21(17-23)18-24(26)16-20/h10-13,19-21,23-24,26-27H,6-9,14-18H2,1-5H3
InChIKeyJVMYFEHWTXKNPO-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.96
Rot. Bonds10

About 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane

2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane (PubChem CID 118649878) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane.

Molecular Properties

Compound Name2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
PubChem CID118649878
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
SMILESCCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(CC)(CC)CC)cc1
InChIInChI=1S/C28H44O2/c1-6-19(5)22-10-12-25(13-11-22)29-27(28(7-2,8-3)9-4)30-26-23-15-20-14-21(17-23)18-24(26)16-20/h10-13,19-21,23-24,26-27H,6-9,14-18H2,1-5H3
InChIKeyJVMYFEHWTXKNPO-UHFFFAOYSA-N
XLogP7.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.96
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;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene
CID 160596052
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
CID 123587684
1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)
CID 91438737
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
CID 89398620
1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane
CID 71175039
1-butan-2-yl-4-[1-(4-propan-2-ylcyclohexyl)oxyethoxy]benzene
CID 58939680
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate
CID 89342299
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
2-(4-butan-2-ylphenoxy)propan-1-ol
CID 54018787
4-[1-(4-butan-2-ylphenoxy)ethoxy]oxane
CID 118423859

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane?
The IUPAC name of 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane (CID 118649878) is 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane.
What is the SMILES notation for 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane?
The canonical SMILES for 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane is CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(CC)(CC)CC)cc1.
What is the InChIKey of 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane?
The InChIKey is JVMYFEHWTXKNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-6-19(5)22-10-12-25(13-11-22)29-27(28(7-2,8-3)9-4)30-26-23-15-20-14-21(17-23)18-24(26)16-20/h10-13,19-21,23-24,26-27H,6-9,14-18H2,1-5H3.
What are the key properties of 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane?
2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane has a molecular weight of 412.66 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane is sourced from PubChem (CID 118649878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).