4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol

C8H11ClO2 — CID 175200053

IUPAC4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol
SMILESCC1=CC(O)(O)CC(C)=C1Cl
InChIInChI=1S/C8H11ClO2/c1-5-3-8(10,11)4-6(2)7(5)9/h3,10-11H,4H2,1-2H3
InChIKeySFAPBNLLRDHAPY-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.53
Rot. Bonds

About 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol

4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol (PubChem CID 175200053) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol
PubChem CID175200053
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol
SMILESCC1=CC(O)(O)CC(C)=C1Cl
InChIInChI=1S/C8H11ClO2/c1-5-3-8(10,11)4-6(2)7(5)9/h3,10-11H,4H2,1-2H3
InChIKeySFAPBNLLRDHAPY-UHFFFAOYSA-N
XLogP1.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol (CID 175200053) is 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol is CC1=CC(O)(O)CC(C)=C1Cl.
What is the InChIKey of 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol?
The InChIKey is SFAPBNLLRDHAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5-3-8(10,11)4-6(2)7(5)9/h3,10-11H,4H2,1-2H3.
What are the key properties of 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol?
4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol has a molecular weight of 174.63 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dimethylcyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 175200053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).