6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid

C12H17BrO2 — CID 66652489

IUPAC6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1(CBr)C=CC=CC1C(=O)O
InChIInChI=1S/C12H17BrO2/c1-11(2,3)12(8-13)7-5-4-6-9(12)10(14)15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyOMZJEKZMWZBXEL-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.24
Rot. Bonds2

About 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid

6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66652489) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66652489
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1(CBr)C=CC=CC1C(=O)O
InChIInChI=1S/C12H17BrO2/c1-11(2,3)12(8-13)7-5-4-6-9(12)10(14)15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyOMZJEKZMWZBXEL-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid (CID 66652489) is 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid is CC(C)(C)C1(CBr)C=CC=CC1C(=O)O.
What is the InChIKey of 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OMZJEKZMWZBXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-11(2,3)12(8-13)7-5-4-6-9(12)10(14)15/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid?
6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 273.17 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66652489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).