3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol

C29H42Cl2O4 — CID 158311711

IUPAC3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(Cl)c(C(=O)O)c1O.CC(C)(C)c1cc(C(C)(C)C)c(Cl)cc1O
InChIInChI=1S/C15H21ClO3.C14H21ClO/c1-14(2,3)8-7-9(15(4,5)6)12(17)10(11(8)16)13(18)19;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h7,17H,1-6H3,(H,18,19);7-8,16H,1-6H3
InChIKeyGNTISEYBZBBFOV-UHFFFAOYSA-N
MW525.56 g/mol
LogP8.98
Rot. Bonds1

About 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol

3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol (PubChem CID 158311711) has the molecular formula C29H42Cl2O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol.

Molecular Properties

Compound Name3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol
PubChem CID158311711
Molecular FormulaC29H42Cl2O4
Molecular Weight525.56 g/mol
Exact Mass524.25
IUPAC Name3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(Cl)c(C(=O)O)c1O.CC(C)(C)c1cc(C(C)(C)C)c(Cl)cc1O
InChIInChI=1S/C15H21ClO3.C14H21ClO/c1-14(2,3)8-7-9(15(4,5)6)12(17)10(11(8)16)13(18)19;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h7,17H,1-6H3,(H,18,19);7-8,16H,1-6H3
InChIKeyGNTISEYBZBBFOV-UHFFFAOYSA-N
XLogP8.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol?
The IUPAC name of 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol (CID 158311711) is 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol.
What is the SMILES notation for 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol?
The canonical SMILES for 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol is CC(C)(C)c1cc(C(C)(C)C)c(Cl)c(C(=O)O)c1O.CC(C)(C)c1cc(C(C)(C)C)c(Cl)cc1O.
What is the InChIKey of 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol?
The InChIKey is GNTISEYBZBBFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3.C14H21ClO/c1-14(2,3)8-7-9(15(4,5)6)12(17)10(11(8)16)13(18)19;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h7,17H,1-6H3,(H,18,19);7-8,16H,1-6H3.
What are the key properties of 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol?
3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol has a molecular weight of 525.56 g/mol, XLogP of 8.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol is sourced from PubChem (CID 158311711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).