6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid

C8H8O3 — CID 18957512

IUPAC6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid
SMILESC=C1CC=CC=C1C(=O)OO
InChIInChI=1S/C8H8O3/c1-6-4-2-3-5-7(6)8(9)11-10/h2-3,5,10H,1,4H2
InChIKeyWFGIMGVDNJCGSC-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.45
Rot. Bonds1

About 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid

6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid (PubChem CID 18957512) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid.

Molecular Properties

Compound Name6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid
PubChem CID18957512
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid
SMILESC=C1CC=CC=C1C(=O)OO
InChIInChI=1S/C8H8O3/c1-6-4-2-3-5-7(6)8(9)11-10/h2-3,5,10H,1,4H2
InChIKeyWFGIMGVDNJCGSC-UHFFFAOYSA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic 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 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid?
The IUPAC name of 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid (CID 18957512) is 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid.
What is the SMILES notation for 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid?
The canonical SMILES for 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid is C=C1CC=CC=C1C(=O)OO.
What is the InChIKey of 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid?
The InChIKey is WFGIMGVDNJCGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-6-4-2-3-5-7(6)8(9)11-10/h2-3,5,10H,1,4H2.
What are the key properties of 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid?
6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid has a molecular weight of 152.15 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid is sourced from PubChem (CID 18957512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).