3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid

C18H28O3 — CID 19822805

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid
SMILESCCCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(=O)O)c1C
InChIInChI=1S/C18H28O3/c1-8-9-18(6,7)12-10-13(17(3,4)5)15(19)14(11(12)2)16(20)21/h10,19H,8-9H2,1-7H3,(H,20,21)
InChIKeyHTGPZLIMMBYQOF-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.77
Rot. Bonds4

About 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid

3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid (PubChem CID 19822805) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid
PubChem CID19822805
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid
SMILESCCCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(=O)O)c1C
InChIInChI=1S/C18H28O3/c1-8-9-18(6,7)12-10-13(17(3,4)5)15(19)14(11(12)2)16(20)21/h10,19H,8-9H2,1-7H3,(H,20,21)
InChIKeyHTGPZLIMMBYQOF-UHFFFAOYSA-N
XLogP4.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 21434135
2-hydroxy-6-(2-methylpentan-2-yl)benzoic acid
CID 163862555
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
3-tert-butyl-2,5,6-trihydroxybenzoic acid
CID 130287013
2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate
CID 173352352
N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide
CID 21321077
3-tert-butyl-6-hydroxy-2-methylbenzoic acid
CID 154313774
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
CID 11962435
3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid
CID 11962474
2-hydroxy-6-methyl-3-(2-phenylpentan-2-yl)benzoic acid
CID 14883392
5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 87622690
2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid
CID 139905936

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid (CID 19822805) is 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid is CCCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(=O)O)c1C.
What is the InChIKey of 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid?
The InChIKey is HTGPZLIMMBYQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-8-9-18(6,7)12-10-13(17(3,4)5)15(19)14(11(12)2)16(20)21/h10,19H,8-9H2,1-7H3,(H,20,21).
What are the key properties of 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid?
3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid is sourced from PubChem (CID 19822805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).