5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid

C9H11ClO3 — CID 141006599

IUPAC5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=C(O)C1(C)Cl
InChIInChI=1S/C9H11ClO3/c1-5-6(8(12)13)3-4-7(11)9(5,2)10/h3-5,11H,1-2H3,(H,12,13)
InChIKeyHFMXBCLVYBXFQH-UHFFFAOYSA-N
MW202.64 g/mol
LogP2.09
Rot. Bonds1

About 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid

5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 141006599) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID141006599
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=C(O)C1(C)Cl
InChIInChI=1S/C9H11ClO3/c1-5-6(8(12)13)3-4-7(11)9(5,2)10/h3-5,11H,1-2H3,(H,12,13)
InChIKeyHFMXBCLVYBXFQH-UHFFFAOYSA-N
XLogP2.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid (CID 141006599) is 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid is CC1C(C(=O)O)=CC=C(O)C1(C)Cl.
What is the InChIKey of 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is HFMXBCLVYBXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-5-6(8(12)13)3-4-7(11)9(5,2)10/h3-5,11H,1-2H3,(H,12,13).
What are the key properties of 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 202.64 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 141006599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).