3,5-ditert-butyl-4-propan-2-yloxybenzoic acid

C18H28O3 — CID 82552893

IUPAC3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(C(C)(C)C)cc(C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C18H28O3/c1-11(2)21-15-13(17(3,4)5)9-12(16(19)20)10-14(15)18(6,7)8/h9-11H,1-8H3,(H,19,20)
InChIKeyWYKAQQGWQFOIFW-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.77
Rot. Bonds3

About 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid

3,5-ditert-butyl-4-propan-2-yloxybenzoic acid (PubChem CID 82552893) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
PubChem CID82552893
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(C(C)(C)C)cc(C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C18H28O3/c1-11(2)21-15-13(17(3,4)5)9-12(16(19)20)10-14(15)18(6,7)8/h9-11H,1-8H3,(H,19,20)
InChIKeyWYKAQQGWQFOIFW-UHFFFAOYSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
CID 101190839
CID 101190839
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
4-tert-butylnaphthalene-2,6-dicarboxylic acid
CID 23139718
1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82263816
3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid
CID 83947807
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
2-(2-bromo-4,6-ditert-butylphenoxy)-3-methylbutanoic acid
CID 20994287
5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82263813
7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
CID 83945610

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid (CID 82552893) is 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid is CC(C)Oc1c(C(C)(C)C)cc(C(=O)O)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid?
The InChIKey is WYKAQQGWQFOIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-11(2)21-15-13(17(3,4)5)9-12(16(19)20)10-14(15)18(6,7)8/h9-11H,1-8H3,(H,19,20).
What are the key properties of 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid?
3,5-ditert-butyl-4-propan-2-yloxybenzoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 82552893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).