1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane

C23H34O2 — CID 89398620

IUPAC1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
SMILESCCOC(Oc1ccc(C(C)CC)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34O2/c1-4-16(3)20-6-8-21(9-7-20)25-22(24-5-2)23-13-17-10-18(14-23)12-19(11-17)15-23/h6-9,16-19,22H,4-5,10-15H2,1-3H3
InChIKeyUPVUFYRYRZHVNM-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.16
Rot. Bonds7

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

1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane (PubChem CID 89398620) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane.

Molecular Properties

Compound Name1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
PubChem CID89398620
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
SMILESCCOC(Oc1ccc(C(C)CC)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34O2/c1-4-16(3)20-6-8-21(9-7-20)25-22(24-5-2)23-13-17-10-18(14-23)12-19(11-17)15-23/h6-9,16-19,22H,4-5,10-15H2,1-3H3
InChIKeyUPVUFYRYRZHVNM-UHFFFAOYSA-N
XLogP6.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.16
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

1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane
CID 118649886
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
CID 159180214
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene
CID 157125767
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
CID 123587684
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-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
CID 123755292
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane
CID 161104245
2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
CID 118649878
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane
CID 71175039

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane?
The IUPAC name of 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane (CID 89398620) is 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane.
What is the SMILES notation for 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane?
The canonical SMILES for 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane is CCOC(Oc1ccc(C(C)CC)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane?
The InChIKey is UPVUFYRYRZHVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-4-16(3)20-6-8-21(9-7-20)25-22(24-5-2)23-13-17-10-18(14-23)12-19(11-17)15-23/h6-9,16-19,22H,4-5,10-15H2,1-3H3.
What are the key properties of 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane?
1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane has a molecular weight of 342.52 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane is sourced from PubChem (CID 89398620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).