6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H9ClO5 — CID 66657152

IUPAC6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)OC1(O)C=CC(Cl)=CC1C(=O)O
InChIInChI=1S/C9H9ClO5/c1-5(11)15-9(14)3-2-6(10)4-7(9)8(12)13/h2-4,7,14H,1H3,(H,12,13)
InChIKeyYWIKOIZVXMJRHR-UHFFFAOYSA-N
MW232.62 g/mol
LogP0.63
Rot. Bonds2

About 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66657152) has the molecular formula C9H9ClO5 and a molecular weight of 232.62 g/mol. Its IUPAC name is 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66657152
Molecular FormulaC9H9ClO5
Molecular Weight232.62 g/mol
Exact Mass232.01
IUPAC Name6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)OC1(O)C=CC(Cl)=CC1C(=O)O
InChIInChI=1S/C9H9ClO5/c1-5(11)15-9(14)3-2-6(10)4-7(9)8(12)13/h2-4,7,14H,1H3,(H,12,13)
InChIKeyYWIKOIZVXMJRHR-UHFFFAOYSA-N
XLogP0.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 66657152) is 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CC(=O)OC1(O)C=CC(Cl)=CC1C(=O)O.
What is the InChIKey of 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YWIKOIZVXMJRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO5/c1-5(11)15-9(14)3-2-6(10)4-7(9)8(12)13/h2-4,7,14H,1H3,(H,12,13).
What are the key properties of 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 232.62 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66657152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).