4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate

C26H40O3 — CID 91274644

IUPAC4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C16H26O2.C10H14O/c1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-3-8(2)9-4-6-10(11)7-5-9/h10-14H,4-9H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyZNBVVBFQJCDXMI-UHFFFAOYSA-N
MW400.60 g/mol
LogP6.70
Rot. Bonds5

About 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate

4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate (PubChem CID 91274644) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
PubChem CID91274644
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C16H26O2.C10H14O/c1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-3-8(2)9-4-6-10(11)7-5-9/h10-14H,4-9H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyZNBVVBFQJCDXMI-UHFFFAOYSA-N
XLogP6.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate (CID 91274644) is 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate is CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate?
The InChIKey is ZNBVVBFQJCDXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C10H14O/c1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-3-8(2)9-4-6-10(11)7-5-9/h10-14H,4-9H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate?
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate has a molecular weight of 400.60 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 91274644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).