4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene

C9H12Cl2 — CID 70397057

IUPAC4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(Cl)C(C)(C)C1Cl
InChIInChI=1S/C9H12Cl2/c1-6-4-5-7(10)9(2,3)8(6)11/h4-5,8H,1-3H3
InChIKeyGKFBUQWZEGNNRX-UHFFFAOYSA-N
MW191.10 g/mol
LogP3.70
Rot. Bonds

About 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene

4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene (PubChem CID 70397057) has the molecular formula C9H12Cl2 and a molecular weight of 191.10 g/mol. Its IUPAC name is 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene
PubChem CID70397057
Molecular FormulaC9H12Cl2
Molecular Weight191.10 g/mol
Exact Mass190.03
IUPAC Name4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(Cl)C(C)(C)C1Cl
InChIInChI=1S/C9H12Cl2/c1-6-4-5-7(10)9(2,3)8(6)11/h4-5,8H,1-3H3
InChIKeyGKFBUQWZEGNNRX-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.10
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene?
The IUPAC name of 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene (CID 70397057) is 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene is CC1=CC=C(Cl)C(C)(C)C1Cl.
What is the InChIKey of 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene?
The InChIKey is GKFBUQWZEGNNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2/c1-6-4-5-7(10)9(2,3)8(6)11/h4-5,8H,1-3H3.
What are the key properties of 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene?
4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene has a molecular weight of 191.10 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1,5,5-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70397057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).