5-tert-butylbenzene-1,3-dicarboxylic acid

C24H28O8 — CID 159495338

IUPAC5-tert-butylbenzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1.CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/2C12H14O4/c2*1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h2*4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyLYSCPPDLUFSRTK-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.76
Rot. Bonds4

About 5-tert-butylbenzene-1,3-dicarboxylic acid

5-tert-butylbenzene-1,3-dicarboxylic acid (PubChem CID 159495338) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 5-tert-butylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-tert-butylbenzene-1,3-dicarboxylic acid
PubChem CID159495338
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name5-tert-butylbenzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1.CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/2C12H14O4/c2*1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h2*4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyLYSCPPDLUFSRTK-UHFFFAOYSA-N
XLogP4.76
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid
CID 102392240
3-tert-butyl-5-cyanobenzoic acid
CID 24729629
3-acetamido-5-tert-butylbenzoic acid
CID 59551438
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-tert-butylbenzene-1,3-dicarboxylic acid (CID 159495338) is 5-tert-butylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-tert-butylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-tert-butylbenzene-1,3-dicarboxylic acid is CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1.CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-tert-butylbenzene-1,3-dicarboxylic acid?
The InChIKey is LYSCPPDLUFSRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14O4/c2*1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h2*4-6H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-tert-butylbenzene-1,3-dicarboxylic acid?
5-tert-butylbenzene-1,3-dicarboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 4.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 159495338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).