methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid

C19H28O6 — CID 174607770

IUPACmethyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid
SMILESCOC(=O)C(C(C)(C)C)C(C)(C)C.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H22O2.C8H6O4/c1-10(2,3)8(9(12)13-7)11(4,5)6;9-7(10)5-1-2-6(4-3-5)8(11)12/h8H,1-7H3;1-4H,(H,9,10)(H,11,12)
InChIKeyOPZSJUBYGNMTEO-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.95
Rot. Bonds3

About methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid

methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid (PubChem CID 174607770) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid.

Molecular Properties

Compound Namemethyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid
PubChem CID174607770
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Namemethyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid
SMILESCOC(=O)C(C(C)(C)C)C(C)(C)C.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H22O2.C8H6O4/c1-10(2,3)8(9(12)13-7)11(4,5)6;9-7(10)5-1-2-6(4-3-5)8(11)12/h8H,1-7H3;1-4H,(H,9,10)(H,11,12)
InChIKeyOPZSJUBYGNMTEO-UHFFFAOYSA-N
XLogP3.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 171238860
4-(2-methoxypropan-2-yl)benzoic acid
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CID 159205173
CID 67391169
CID 67391169
4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid
CID 141045738
terephthalic acid
CID 160582437
2-hydroperoxy-2-methylpropane;terephthalic acid
CID 160701504
4-(1-amino-1-hydroxyethyl)benzoic acid
CID 118177730
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-(methoxyamino)benzoic acid
CID 58668568
ethane-1,1-diol;terephthalic acid
CID 68971815
acetic acid;terephthalic acid
CID 158530154

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid?
The IUPAC name of methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid (CID 174607770) is methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid.
What is the SMILES notation for methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid?
The canonical SMILES for methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid is COC(=O)C(C(C)(C)C)C(C)(C)C.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid?
The InChIKey is OPZSJUBYGNMTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C8H6O4/c1-10(2,3)8(9(12)13-7)11(4,5)6;9-7(10)5-1-2-6(4-3-5)8(11)12/h8H,1-7H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid?
methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid has a molecular weight of 352.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid is sourced from PubChem (CID 174607770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).