1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane

C29H42O2 — CID 118649886

IUPAC1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane
SMILESCCC(C)c1ccc(OC(OCCC2CC=CCC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H42O2/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/h4-5,9-12,21-25,28H,3,6-8,13-20H2,1-2H3
InChIKeyYWONOUUJMIOWJZ-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.88
Rot. Bonds9

About 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane

1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane (PubChem CID 118649886) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane.

Molecular Properties

Compound Name1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane
PubChem CID118649886
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane
SMILESCCC(C)c1ccc(OC(OCCC2CC=CCC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H42O2/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/h4-5,9-12,21-25,28H,3,6-8,13-20H2,1-2H3
InChIKeyYWONOUUJMIOWJZ-UHFFFAOYSA-N
XLogP7.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane?
The IUPAC name of 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane (CID 118649886) is 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane.
What is the SMILES notation for 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane?
The canonical SMILES for 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane is CCC(C)c1ccc(OC(OCCC2CC=CCC2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane?
The InChIKey is YWONOUUJMIOWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2/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/h4-5,9-12,21-25,28H,3,6-8,13-20H2,1-2H3.
What are the key properties of 1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane?
1-[(4-butan-2-ylphenoxy)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane has a molecular weight of 422.65 g/mol, XLogP of 7.88, 9 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)-(2-cyclohex-3-en-1-ylethoxy)methyl]adamantane is sourced from PubChem (CID 118649886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).