3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol

C8H11ClO — CID 70176277

IUPAC3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol
SMILESCC1=CC(O)=CC(C)(Cl)C1
InChIInChI=1S/C8H11ClO/c1-6-3-7(10)5-8(2,9)4-6/h3,5,10H,4H2,1-2H3
InChIKeyKKUYZBVPMMXIIX-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.78
Rot. Bonds

About 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol

3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol (PubChem CID 70176277) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol
PubChem CID70176277
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol
SMILESCC1=CC(O)=CC(C)(Cl)C1
InChIInChI=1S/C8H11ClO/c1-6-3-7(10)5-8(2,9)4-6/h3,5,10H,4H2,1-2H3
InChIKeyKKUYZBVPMMXIIX-UHFFFAOYSA-N
XLogP2.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol (CID 70176277) is 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol is CC1=CC(O)=CC(C)(Cl)C1.
What is the InChIKey of 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The InChIKey is KKUYZBVPMMXIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-6-3-7(10)5-8(2,9)4-6/h3,5,10H,4H2,1-2H3.
What are the key properties of 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol?
3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol has a molecular weight of 158.63 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,5-dimethylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 70176277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).