4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid

C11H15BrO2 — CID 22925891

IUPAC4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1(C(=O)O)C=CC(Br)=CC1
InChIInChI=1S/C11H15BrO2/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyKTNVIQNGKXTCTP-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.34
Rot. Bonds1

About 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid

4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 22925891) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID22925891
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1(C(=O)O)C=CC(Br)=CC1
InChIInChI=1S/C11H15BrO2/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyKTNVIQNGKXTCTP-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid (CID 22925891) is 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid is CC(C)(C)C1(C(=O)O)C=CC(Br)=CC1.
What is the InChIKey of 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KTNVIQNGKXTCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h4-6H,7H2,1-3H3,(H,13,14).
What are the key properties of 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid?
4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 259.14 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 22925891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).