methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate

C19H30O3 — CID 18974158

IUPACmethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O3/c1-12(17(21)22-8)9-13-10-14(18(2,3)4)16(20)15(11-13)19(5,6)7/h10-12,20H,9H2,1-8H3
InChIKeyTWAPCJUHEDVHMC-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.34
Rot. Bonds3

About methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate (PubChem CID 18974158) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
PubChem CID18974158
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O3/c1-12(17(21)22-8)9-13-10-14(18(2,3)4)16(20)15(11-13)19(5,6)7/h10-12,20H,9H2,1-8H3
InChIKeyTWAPCJUHEDVHMC-UHFFFAOYSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 19898038
methyl 2-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117420063
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
methyl (2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxyacetate
CID 1474473
methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
CID 175544277
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 168860793
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate
CID 88850846
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate (CID 18974158) is methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate is COC(=O)C(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is TWAPCJUHEDVHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-12(17(21)22-8)9-13-10-14(18(2,3)4)16(20)15(11-13)19(5,6)7/h10-12,20H,9H2,1-8H3.
What are the key properties of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate?
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 306.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 18974158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).