2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol

C19H22O5 — CID 159453928

IUPAC2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol
SMILESCc1ccc(C(=O)O)c(C(C)(C)C)c1C(=O)O.Oc1ccccc1
InChIInChI=1S/C13H16O4.C6H6O/c1-7-5-6-8(11(14)15)10(13(2,3)4)9(7)12(16)17;7-6-4-2-1-3-5-6/h5-6H,1-4H3,(H,14,15)(H,16,17);1-5,7H
InChIKeyLTSMMTLQPCRIJV-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.08
Rot. Bonds2

About 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol

2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol (PubChem CID 159453928) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol
PubChem CID159453928
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol
SMILESCc1ccc(C(=O)O)c(C(C)(C)C)c1C(=O)O.Oc1ccccc1
InChIInChI=1S/C13H16O4.C6H6O/c1-7-5-6-8(11(14)15)10(13(2,3)4)9(7)12(16)17;7-6-4-2-1-3-5-6/h5-6H,1-4H3,(H,14,15)(H,16,17);1-5,7H
InChIKeyLTSMMTLQPCRIJV-UHFFFAOYSA-N
XLogP4.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
3-hydroxy-4-methylphthalic acid
CID 139814560
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
2,3-ditert-butylbenzoic acid
CID 19875149
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide
CID 174895281
2-tert-butyl-3-(2,4-ditert-butyl-6-methylphenyl)-4-hydroxybenzoic acid
CID 150790890
acetic acid;phenol
CID 70537927
2-tert-butyl-3-(4-methylphenyl)benzoic acid
CID 67187247
molybdenum;phenol
CID 154246724

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol?
The IUPAC name of 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol (CID 159453928) is 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol.
What is the SMILES notation for 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol?
The canonical SMILES for 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol is Cc1ccc(C(=O)O)c(C(C)(C)C)c1C(=O)O.Oc1ccccc1.
What is the InChIKey of 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol?
The InChIKey is LTSMMTLQPCRIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.C6H6O/c1-7-5-6-8(11(14)15)10(13(2,3)4)9(7)12(16)17;7-6-4-2-1-3-5-6/h5-6H,1-4H3,(H,14,15)(H,16,17);1-5,7H.
What are the key properties of 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol?
2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol has a molecular weight of 330.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol is sourced from PubChem (CID 159453928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).