4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid

C15H20O4 — CID 152587410

IUPAC4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid
SMILESCc1cc(C(C)C)c(C(=O)O)c(C(C)C)c1C(=O)O
InChIInChI=1S/C15H20O4/c1-7(2)10-6-9(5)12(14(16)17)11(8(3)4)13(10)15(18)19/h6-8H,1-5H3,(H,16,17)(H,18,19)
InChIKeyYUTBAAZROJYMJG-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.64
Rot. Bonds4

About 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid

4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 152587410) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID152587410
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid
SMILESCc1cc(C(C)C)c(C(=O)O)c(C(C)C)c1C(=O)O
InChIInChI=1S/C15H20O4/c1-7(2)10-6-9(5)12(14(16)17)11(8(3)4)13(10)15(18)19/h6-8H,1-5H3,(H,16,17)(H,18,19)
InChIKeyYUTBAAZROJYMJG-UHFFFAOYSA-N
XLogP3.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethyl-3,5-di(propan-2-yl)benzoic acid
CID 29039
5-methyl-3-propan-2-ylphthalic acid
CID 121008576
6-methyl-2-oxo-4-propan-2-yl-1H-pyridine-3-carboxylic acid
CID 15641805
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
CID 169285899
2-(difluoromethyl)-4,6-dimethylbenzoic acid
CID 131256404
2-methyl-4-propan-2-yl-5-sulfinobenzoic acid
CID 10824084
1,5,8-trimethyl-2-oxo-4-propan-2-ylquinoline-3-carboxylic acid
CID 84641926
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
CID 139962404
3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid
CID 87323711
4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid
CID 123529964

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid (CID 152587410) is 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid is Cc1cc(C(C)C)c(C(=O)O)c(C(C)C)c1C(=O)O.
What is the InChIKey of 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is YUTBAAZROJYMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-7(2)10-6-9(5)12(14(16)17)11(8(3)4)13(10)15(18)19/h6-8H,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid?
4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 152587410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).