3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate

C31H46O4 — CID 161481507

IUPAC3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1.COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C16H24O2.C15H22O2/c1-15(2,3)12-8-11(14(17)18-7)9-13(10-12)16(4,5)6;1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h8-10H,1-7H3;7-9H,1-6H3,(H,16,17)
InChIKeyWEKNHYAUBHPIHX-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.05
Rot. Bonds2

About 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate

3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate (PubChem CID 161481507) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
PubChem CID161481507
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1.COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C16H24O2.C15H22O2/c1-15(2,3)12-8-11(14(17)18-7)9-13(10-12)16(4,5)6;1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h8-10H,1-7H3;7-9H,1-6H3,(H,16,17)
InChIKeyWEKNHYAUBHPIHX-UHFFFAOYSA-N
XLogP8.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-tert-butyl-5-chlorobenzoate
CID 24729628
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
CID 57200844
methyl 3-tert-butyl-5-(ethoxymethyl)benzoate
CID 58136853
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
3-acetamido-5-tert-butylbenzoic acid
CID 59551438
5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid
CID 154728027
3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate
CID 158134680
3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
CID 158537958
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate?
The IUPAC name of 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate (CID 161481507) is 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate.
What is the SMILES notation for 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate?
The canonical SMILES for 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1.COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate?
The InChIKey is WEKNHYAUBHPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C15H22O2/c1-15(2,3)12-8-11(14(17)18-7)9-13(10-12)16(4,5)6;1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h8-10H,1-7H3;7-9H,1-6H3,(H,16,17).
What are the key properties of 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate?
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate has a molecular weight of 482.71 g/mol, XLogP of 8.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate is sourced from PubChem (CID 161481507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).