4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate

C34H52O5 — CID 163495011

IUPAC4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCC1=O.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C13H20O.C11H18O3.C10H14O/c1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-3-8(2)9-4-6-10(11)7-5-9/h6-10,14H,5H2,1-4H3;9H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyCPYAZAKSNCJGGR-UHFFFAOYSA-N
MW540.79 g/mol
LogP8.42
Rot. Bonds8

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate (PubChem CID 163495011) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
PubChem CID163495011
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCC1=O.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C13H20O.C11H18O3.C10H14O/c1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-3-8(2)9-4-6-10(11)7-5-9/h6-10,14H,5H2,1-4H3;9H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyCPYAZAKSNCJGGR-UHFFFAOYSA-N
XLogP8.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 163561856
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161020334
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
4-butan-2-ylphenol;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 162183353

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate (CID 163495011) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCC1=O.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is CPYAZAKSNCJGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C11H18O3.C10H14O/c1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-3-8(2)9-4-6-10(11)7-5-9/h6-10,14H,5H2,1-4H3;9H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate?
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 540.79 g/mol, XLogP of 8.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163495011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).