2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol

C7H8Cl2O — CID 67418422

IUPAC2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol
SMILESCC1(Cl)C=CC(O)=C(Cl)C1
InChIInChI=1S/C7H8Cl2O/c1-7(9)3-2-6(10)5(8)4-7/h2-3,10H,4H2,1H3
InChIKeyNQEOBKSXSGYTTI-UHFFFAOYSA-N
MW179.05 g/mol
LogP2.95
Rot. Bonds

About 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol

2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol (PubChem CID 67418422) has the molecular formula C7H8Cl2O and a molecular weight of 179.05 g/mol. Its IUPAC name is 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol
PubChem CID67418422
Molecular FormulaC7H8Cl2O
Molecular Weight179.05 g/mol
Exact Mass178.00
IUPAC Name2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol
SMILESCC1(Cl)C=CC(O)=C(Cl)C1
InChIInChI=1S/C7H8Cl2O/c1-7(9)3-2-6(10)5(8)4-7/h2-3,10H,4H2,1H3
InChIKeyNQEOBKSXSGYTTI-UHFFFAOYSA-N
XLogP2.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 52.95
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 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol (CID 67418422) is 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol is CC1(Cl)C=CC(O)=C(Cl)C1.
What is the InChIKey of 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol?
The InChIKey is NQEOBKSXSGYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O/c1-7(9)3-2-6(10)5(8)4-7/h2-3,10H,4H2,1H3.
What are the key properties of 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol?
2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol has a molecular weight of 179.05 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-4-methylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 67418422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).