4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C33H50O6 — CID 163561856

IUPAC4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C13H20O.C10H16O4.C10H14O/c1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h6-10,14H,5H2,1-4H3;7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyFRWJHFKWTCINON-UHFFFAOYSA-N
MW542.76 g/mol
LogP7.61
Rot. Bonds8

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 163561856) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID163561856
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C13H20O.C10H16O4.C10H14O/c1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h6-10,14H,5H2,1-4H3;7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyFRWJHFKWTCINON-UHFFFAOYSA-N
XLogP7.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
CID 163495011
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
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
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate
CID 164709221
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
CID 155764572
(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate
CID 20675697
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
CID 20776580
(2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate
CID 91521914
(2-oxooxolan-3-yl) 2,3-dimethyl-2-propylpentanoate
CID 163604327

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 163561856) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCOC1=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-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is FRWJHFKWTCINON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C10H16O4.C10H14O/c1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h6-10,14H,5H2,1-4H3;7H,4-6H2,1-3H3;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-oxooxolan-3-yl) 2,2-dimethylbutanoate?
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 542.76 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163561856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).