methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate

C19H30O3 — CID 87626930

IUPACmethyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate
SMILESCOC(=O)C(Cc1ccc(O)c(C(C)(C)C)c1)CC(C)(C)C
InChIInChI=1S/C19H30O3/c1-18(2,3)12-14(17(21)22-7)10-13-8-9-16(20)15(11-13)19(4,5)6/h8-9,11,14,20H,10,12H2,1-7H3
InChIKeyYQRVXCPPQDUZOA-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.46
Rot. Bonds4

About methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate

methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate (PubChem CID 87626930) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate
PubChem CID87626930
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate
SMILESCOC(=O)C(Cc1ccc(O)c(C(C)(C)C)c1)CC(C)(C)C
InChIInChI=1S/C19H30O3/c1-18(2,3)12-14(17(21)22-7)10-13-8-9-16(20)15(11-13)19(4,5)6/h8-9,11,14,20H,10,12H2,1-7H3
InChIKeyYQRVXCPPQDUZOA-UHFFFAOYSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate
CID 23341427
2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
CID 161196928
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
2-tert-butyl-4-(dipropoxyphosphorylmethyl)phenol
CID 170064546
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate?
The IUPAC name of methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate (CID 87626930) is methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate is COC(=O)C(Cc1ccc(O)c(C(C)(C)C)c1)CC(C)(C)C.
What is the InChIKey of methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate?
The InChIKey is YQRVXCPPQDUZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-18(2,3)12-14(17(21)22-7)10-13-8-9-16(20)15(11-13)19(4,5)6/h8-9,11,14,20H,10,12H2,1-7H3.
What are the key properties of methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate?
methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate has a molecular weight of 306.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 87626930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).