cyclohexa-2,4-dien-1-one;octahydrate

C6H22O9 — CID 175148606

IUPACcyclohexa-2,4-dien-1-one;octahydrate
SMILESO.O.O.O.O.O.O.O.O=C1C=CC=CC1
InChIInChI=1S/C6H6O.8H2O/c7-6-4-2-1-3-5-6;;;;;;;;/h1-4H,5H2;8*1H2
InChIKeyHZEWNOPJOZNBKJ-UHFFFAOYSA-N
MW238.23 g/mol
LogP-5.53
Rot. Bonds

About cyclohexa-2,4-dien-1-one;octahydrate

cyclohexa-2,4-dien-1-one;octahydrate (PubChem CID 175148606) has the molecular formula C6H22O9 and a molecular weight of 238.23 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-one;octahydrate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-one;octahydrate
PubChem CID175148606
Molecular FormulaC6H22O9
Molecular Weight238.23 g/mol
Exact Mass238.13
IUPAC Namecyclohexa-2,4-dien-1-one;octahydrate
SMILESO.O.O.O.O.O.O.O.O=C1C=CC=CC1
InChIInChI=1S/C6H6O.8H2O/c7-6-4-2-1-3-5-6;;;;;;;;/h1-4H,5H2;8*1H2
InChIKeyHZEWNOPJOZNBKJ-UHFFFAOYSA-N
XLogP-5.53
TPSA269.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 5-5.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze cyclohexa-2,4-dien-1-one;octahydrate 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 cyclohexa-2,4-dien-1-one;octahydrate?
The IUPAC name of cyclohexa-2,4-dien-1-one;octahydrate (CID 175148606) is cyclohexa-2,4-dien-1-one;octahydrate.
What is the SMILES notation for cyclohexa-2,4-dien-1-one;octahydrate?
The canonical SMILES for cyclohexa-2,4-dien-1-one;octahydrate is O.O.O.O.O.O.O.O.O=C1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-one;octahydrate?
The InChIKey is HZEWNOPJOZNBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.8H2O/c7-6-4-2-1-3-5-6;;;;;;;;/h1-4H,5H2;8*1H2.
What are the key properties of cyclohexa-2,4-dien-1-one;octahydrate?
cyclohexa-2,4-dien-1-one;octahydrate has a molecular weight of 238.23 g/mol, XLogP of -5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-one;octahydrate is sourced from PubChem (CID 175148606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).