tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate

C21H34O3 — CID 170049448

IUPACtert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate
SMILESCC(C)(C)CC(c1cc(O)cc(C(=O)OC(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-19(2,3)13-17(20(4,5)6)14-10-15(12-16(22)11-14)18(23)24-21(7,8)9/h10-12,17,22H,13H2,1-9H3
InChIKeyCVZYPAZINMLWLI-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.91
Rot. Bonds3

About tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate

tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate (PubChem CID 170049448) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate
PubChem CID170049448
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nametert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate
SMILESCC(C)(C)CC(c1cc(O)cc(C(=O)OC(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-19(2,3)13-17(20(4,5)6)14-10-15(12-16(22)11-14)18(23)24-21(7,8)9/h10-12,17,22H,13H2,1-9H3
InChIKeyCVZYPAZINMLWLI-UHFFFAOYSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
CID 172648442
2,6-dimethoxy-4-(2,2,5,5-tetramethylhexan-3-yl)phenol
CID 71103144
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
tert-butyl 3-ethyl-5-propan-2-ylbenzoate
CID 166169428
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
1,3-ditert-butyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene;methane
CID 144560114
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
tert-butyl 3-(3-fluorophenyl)-5-hydroxybenzoate
CID 67339884
tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate?
The IUPAC name of tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate (CID 170049448) is tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate.
What is the SMILES notation for tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate?
The canonical SMILES for tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate is CC(C)(C)CC(c1cc(O)cc(C(=O)OC(C)(C)C)c1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate?
The InChIKey is CVZYPAZINMLWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-19(2,3)13-17(20(4,5)6)14-10-15(12-16(22)11-14)18(23)24-21(7,8)9/h10-12,17,22H,13H2,1-9H3.
What are the key properties of tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate?
tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate has a molecular weight of 334.50 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate is sourced from PubChem (CID 170049448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).