4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol

C8H10Cl2O — CID 170946043

IUPAC4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol
SMILESCC1=CC(C)(O)C=CC1(Cl)Cl
InChIInChI=1S/C8H10Cl2O/c1-6-5-7(2,11)3-4-8(6,9)10/h3-5,11H,1-2H3
InChIKeyMOLJFWPRESTHNT-UHFFFAOYSA-N
MW193.07 g/mol
LogP2.43
Rot. Bonds

About 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol

4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol (PubChem CID 170946043) has the molecular formula C8H10Cl2O and a molecular weight of 193.07 g/mol. Its IUPAC name is 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol
PubChem CID170946043
Molecular FormulaC8H10Cl2O
Molecular Weight193.07 g/mol
Exact Mass192.01
IUPAC Name4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol
SMILESCC1=CC(C)(O)C=CC1(Cl)Cl
InChIInChI=1S/C8H10Cl2O/c1-6-5-7(2,11)3-4-8(6,9)10/h3-5,11H,1-2H3
InChIKeyMOLJFWPRESTHNT-UHFFFAOYSA-N
XLogP2.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.07
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol?
The IUPAC name of 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol (CID 170946043) is 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol?
The canonical SMILES for 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol is CC1=CC(C)(O)C=CC1(Cl)Cl.
What is the InChIKey of 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol?
The InChIKey is MOLJFWPRESTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O/c1-6-5-7(2,11)3-4-8(6,9)10/h3-5,11H,1-2H3.
What are the key properties of 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol?
4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol has a molecular weight of 193.07 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 170946043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).