3-chloro-1,3,5-trimethylcyclohexa-1,4-diene

C9H13Cl — CID 13435912

IUPAC3-chloro-1,3,5-trimethylcyclohexa-1,4-diene
SMILESCC1=CC(C)(Cl)C=C(C)C1
InChIInChI=1S/C9H13Cl/c1-7-4-8(2)6-9(3,10)5-7/h5-6H,4H2,1-3H3
InChIKeyDAMBECNODHINFM-UHFFFAOYSA-N
MW156.66 g/mol
LogP3.28
Rot. Bonds

About 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene

3-chloro-1,3,5-trimethylcyclohexa-1,4-diene (PubChem CID 13435912) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-chloro-1,3,5-trimethylcyclohexa-1,4-diene
PubChem CID13435912
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name3-chloro-1,3,5-trimethylcyclohexa-1,4-diene
SMILESCC1=CC(C)(Cl)C=C(C)C1
InChIInChI=1S/C9H13Cl/c1-7-4-8(2)6-9(3,10)5-7/h5-6H,4H2,1-3H3
InChIKeyDAMBECNODHINFM-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.66
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene?
The IUPAC name of 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene (CID 13435912) is 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene.
What is the SMILES notation for 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene?
The canonical SMILES for 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene is CC1=CC(C)(Cl)C=C(C)C1.
What is the InChIKey of 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene?
The InChIKey is DAMBECNODHINFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl/c1-7-4-8(2)6-9(3,10)5-7/h5-6H,4H2,1-3H3.
What are the key properties of 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene?
3-chloro-1,3,5-trimethylcyclohexa-1,4-diene has a molecular weight of 156.66 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,3,5-trimethylcyclohexa-1,4-diene is sourced from PubChem (CID 13435912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).