2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid

C16H21BrO3 — CID 114888603

IUPAC2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
SMILESCC1CC(Oc2cccc(Br)c2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C16H21BrO3/c1-10-7-11(9-16(2,3)8-10)20-13-6-4-5-12(17)14(13)15(18)19/h4-6,10-11H,7-9H2,1-3H3,(H,18,19)
InChIKeyUIIJGERVXGTDND-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.74
Rot. Bonds3

About 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid

2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid (PubChem CID 114888603) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
PubChem CID114888603
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
SMILESCC1CC(Oc2cccc(Br)c2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C16H21BrO3/c1-10-7-11(9-16(2,3)8-10)20-13-6-4-5-12(17)14(13)15(18)19/h4-6,10-11H,7-9H2,1-3H3,(H,18,19)
InChIKeyUIIJGERVXGTDND-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid?
The IUPAC name of 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid (CID 114888603) is 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid.
What is the SMILES notation for 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid?
The canonical SMILES for 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid is CC1CC(Oc2cccc(Br)c2C(=O)O)CC(C)(C)C1.
What is the InChIKey of 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid?
The InChIKey is UIIJGERVXGTDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-10-7-11(9-16(2,3)8-10)20-13-6-4-5-12(17)14(13)15(18)19/h4-6,10-11H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid?
2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid has a molecular weight of 341.25 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid is sourced from PubChem (CID 114888603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).