(1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid

C8H11BrO3 — CID 118018629

IUPAC(1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)CC(O)=C1Br
InChIInChI=1S/C8H11BrO3/c1-4-2-5(8(11)12)3-6(10)7(4)9/h4-5,10H,2-3H2,1H3,(H,11,12)/t4-,5+/m0/s1
InChIKeyMQDKNBGSWLNZDK-CRCLSJGQSA-N
MW235.08 g/mol
LogP2.28
Rot. Bonds1

About (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid

(1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 118018629) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID118018629
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Name(1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)CC(O)=C1Br
InChIInChI=1S/C8H11BrO3/c1-4-2-5(8(11)12)3-6(10)7(4)9/h4-5,10H,2-3H2,1H3,(H,11,12)/t4-,5+/m0/s1
InChIKeyMQDKNBGSWLNZDK-CRCLSJGQSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid (CID 118018629) is (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid is C[C@H]1C[C@@H](C(=O)O)CC(O)=C1Br.
What is the InChIKey of (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is MQDKNBGSWLNZDK-CRCLSJGQSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-4-2-5(8(11)12)3-6(10)7(4)9/h4-5,10H,2-3H2,1H3,(H,11,12)/t4-,5+/m0/s1.
What are the key properties of (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid?
(1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 235.08 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118018629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).