(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate

C19H30O3 — CID 123527017

IUPAC(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
SMILESCc1c(OC(=O)C(C)C)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C19H30O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9/h10-11,20H,1-9H3
InChIKeyACDUMMWJTDEJFO-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.86
Rot. Bonds2

About (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate

(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate (PubChem CID 123527017) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
PubChem CID123527017
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
SMILESCc1c(OC(=O)C(C)C)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C19H30O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9/h10-11,20H,1-9H3
InChIKeyACDUMMWJTDEJFO-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate
CID 19363191
2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol
CID 57222947
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
2,6-ditert-butyl-3-methyl-4-sulfanylphenol
CID 91874561
2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol
CID 21199265
(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
CID 174931338
2,5-ditert-butyl-4-hydroxy-3-methylbenzaldehyde
CID 175436346
[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
CID 162216305
propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate
CID 139652187
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
CID 141134619
2,6-ditert-butyl-4-(2-hydroxyethylamino)-3-methylphenol
CID 175430474

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate (CID 123527017) is (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate is Cc1c(OC(=O)C(C)C)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate?
The InChIKey is ACDUMMWJTDEJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9/h10-11,20H,1-9H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate?
(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate has a molecular weight of 306.45 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate is sourced from PubChem (CID 123527017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).