5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid

C9H11ClO5 — CID 141006601

IUPAC5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(O)C(Cl)(OC)CC(C(=O)O)=C1
InChIInChI=1S/C9H11ClO5/c1-14-6-3-5(8(12)13)4-9(10,15-2)7(6)11/h3,11H,4H2,1-2H3,(H,12,13)
InChIKeyXQPFOXJBFZPHIA-UHFFFAOYSA-N
MW234.63 g/mol
LogP1.40
Rot. Bonds3

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

5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 141006601) has the molecular formula C9H11ClO5 and a molecular weight of 234.63 g/mol. Its IUPAC name is 5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID141006601
Molecular FormulaC9H11ClO5
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(O)C(Cl)(OC)CC(C(=O)O)=C1
InChIInChI=1S/C9H11ClO5/c1-14-6-3-5(8(12)13)4-9(10,15-2)7(6)11/h3,11H,4H2,1-2H3,(H,12,13)
InChIKeyXQPFOXJBFZPHIA-UHFFFAOYSA-N
XLogP1.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid (CID 141006601) is 5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid is COC1=C(O)C(Cl)(OC)CC(C(=O)O)=C1.
What is the InChIKey of 5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XQPFOXJBFZPHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO5/c1-14-6-3-5(8(12)13)4-9(10,15-2)7(6)11/h3,11H,4H2,1-2H3,(H,12,13).
What are the key properties of 5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 234.63 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 141006601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).