(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate

C25H34O6 — CID 90875258

IUPAC(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)c1ccc(COC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H20O4.C7H14O2/c1-3-12(2)14-6-4-13(5-7-14)11-22-18(21)15-8-9-16(19)17(20)10-15;1-5-7(2,3)6(8)9-4/h4-10,12,19-20H,3,11H2,1-2H3;5H2,1-4H3
InChIKeyQMAZAZARDULFBN-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.56
Rot. Bonds7

About (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate

(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate (PubChem CID 90875258) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
PubChem CID90875258
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)c1ccc(COC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H20O4.C7H14O2/c1-3-12(2)14-6-4-13(5-7-14)11-22-18(21)15-8-9-16(19)17(20)10-15;1-5-7(2,3)6(8)9-4/h4-10,12,19-20H,3,11H2,1-2H3;5H2,1-4H3
InChIKeyQMAZAZARDULFBN-UHFFFAOYSA-N
XLogP5.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 20826531
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
(4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate
CID 123249146

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate?
The IUPAC name of (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate (CID 90875258) is (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)c1ccc(COC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate?
The InChIKey is QMAZAZARDULFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4.C7H14O2/c1-3-12(2)14-6-4-13(5-7-14)11-22-18(21)15-8-9-16(19)17(20)10-15;1-5-7(2,3)6(8)9-4/h4-10,12,19-20H,3,11H2,1-2H3;5H2,1-4H3.
What are the key properties of (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate?
(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate has a molecular weight of 430.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90875258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).