5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid

C8H9ClO5 — CID 172725186

IUPAC5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(OO)CC=C(C(=O)O)C=C1Cl
InChIInChI=1S/C8H9ClO5/c1-13-8(14-12)3-2-5(7(10)11)4-6(8)9/h2,4,12H,3H2,1H3,(H,10,11)
InChIKeyHAYFZPNEUDPZQX-UHFFFAOYSA-N
MW220.61 g/mol
LogP1.36
Rot. Bonds3

About 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid

5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 172725186) has the molecular formula C8H9ClO5 and a molecular weight of 220.61 g/mol. Its IUPAC name is 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID172725186
Molecular FormulaC8H9ClO5
Molecular Weight220.61 g/mol
Exact Mass220.01
IUPAC Name5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(OO)CC=C(C(=O)O)C=C1Cl
InChIInChI=1S/C8H9ClO5/c1-13-8(14-12)3-2-5(7(10)11)4-6(8)9/h2,4,12H,3H2,1H3,(H,10,11)
InChIKeyHAYFZPNEUDPZQX-UHFFFAOYSA-N
XLogP1.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.61
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid (CID 172725186) is 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid is COC1(OO)CC=C(C(=O)O)C=C1Cl.
What is the InChIKey of 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is HAYFZPNEUDPZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO5/c1-13-8(14-12)3-2-5(7(10)11)4-6(8)9/h2,4,12H,3H2,1H3,(H,10,11).
What are the key properties of 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 220.61 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 172725186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).