(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate

C18H28O3 — CID 19695108

IUPAC(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
SMILESCC(=O)OCc1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H28O3/c1-11-13(10-21-12(2)19)16(20)15(18(6,7)8)9-14(11)17(3,4)5/h9,20H,10H2,1-8H3
InChIKeyMSNMJSJLBJLRIK-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.36
Rot. Bonds2

About (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate

(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate (PubChem CID 19695108) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate.

Molecular Properties

Compound Name(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
PubChem CID19695108
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
SMILESCC(=O)OCc1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H28O3/c1-11-13(10-21-12(2)19)16(20)15(18(6,7)8)9-14(11)17(3,4)5/h9,20H,10H2,1-8H3
InChIKeyMSNMJSJLBJLRIK-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
4,6-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)-3-methylphenol
CID 11236289
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
CID 150886598
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
CID 22101595
propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate
CID 139652187
[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate
CID 155490226

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate?
The IUPAC name of (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate (CID 19695108) is (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate.
What is the SMILES notation for (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate?
The canonical SMILES for (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate is CC(=O)OCc1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate?
The InChIKey is MSNMJSJLBJLRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-11-13(10-21-12(2)19)16(20)15(18(6,7)8)9-14(11)17(3,4)5/h9,20H,10H2,1-8H3.
What are the key properties of (3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate?
(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate has a molecular weight of 292.42 g/mol, XLogP of 4.36, 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-2-hydroxy-6-methylphenyl)methyl acetate is sourced from PubChem (CID 19695108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).