[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate

C33H44O3 — CID 90454858

IUPAC[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)Oc1ccc(C2(c3ccc(OC(=O)C(C)(C)CC)cc3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C33H44O3/c1-7-31(3,4)30(34)35-28-13-9-24(10-14-28)33(26-18-22-17-23(20-26)21-27(33)19-22)25-11-15-29(16-12-25)36-32(5,6)8-2/h9-16,22-23,26-27H,7-8,17-21H2,1-6H3
InChIKeyCPMMUPVVNIMDOZ-UHFFFAOYSA-N
MW488.71 g/mol
LogP8.34
Rot. Bonds8

About [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate

[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate (PubChem CID 90454858) has the molecular formula C33H44O3 and a molecular weight of 488.71 g/mol. Its IUPAC name is [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
PubChem CID90454858
Molecular FormulaC33H44O3
Molecular Weight488.71 g/mol
Exact Mass488.33
IUPAC Name[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)Oc1ccc(C2(c3ccc(OC(=O)C(C)(C)CC)cc3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C33H44O3/c1-7-31(3,4)30(34)35-28-13-9-24(10-14-28)33(26-18-22-17-23(20-26)21-27(33)19-22)25-11-15-29(16-12-25)36-32(5,6)8-2/h9-16,22-23,26-27H,7-8,17-21H2,1-6H3
InChIKeyCPMMUPVVNIMDOZ-UHFFFAOYSA-N
XLogP8.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate (CID 90454858) is [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate is CCC(C)(C)Oc1ccc(C2(c3ccc(OC(=O)C(C)(C)CC)cc3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate?
The InChIKey is CPMMUPVVNIMDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O3/c1-7-31(3,4)30(34)35-28-13-9-24(10-14-28)33(26-18-22-17-23(20-26)21-27(33)19-22)25-11-15-29(16-12-25)36-32(5,6)8-2/h9-16,22-23,26-27H,7-8,17-21H2,1-6H3.
What are the key properties of [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate?
[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate has a molecular weight of 488.71 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90454858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).