2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene

C12H19Cl — CID 173146161

IUPAC2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene
SMILESCC1=C(Cl)C(C(C)(C)C)=C(C)C1C
InChIInChI=1S/C12H19Cl/c1-7-8(2)10(12(4,5)6)11(13)9(7)3/h7H,1-6H3
InChIKeyHEBWJWFHDSSJHL-UHFFFAOYSA-N
MW198.74 g/mol
LogP4.51
Rot. Bonds

About 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene

2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene (PubChem CID 173146161) has the molecular formula C12H19Cl and a molecular weight of 198.74 g/mol. Its IUPAC name is 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene
PubChem CID173146161
Molecular FormulaC12H19Cl
Molecular Weight198.74 g/mol
Exact Mass198.12
IUPAC Name2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene
SMILESCC1=C(Cl)C(C(C)(C)C)=C(C)C1C
InChIInChI=1S/C12H19Cl/c1-7-8(2)10(12(4,5)6)11(13)9(7)3/h7H,1-6H3
InChIKeyHEBWJWFHDSSJHL-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.74
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-Chloro-1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 639333
5-(2-Chloroethyl)-1,2,3,5-tetramethylcyclopenta-1,3-diene
CID 10986978
(2-Chloroethyl)-1,2,3,4-tetramethylcyclopentadiene
CID 11019555
5-(2-Chloroethyl)-1,2,4,5-tetramethylcyclopenta-1,3-diene
CID 11789905
5-(1-Chloroethyl)-1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 12480830
1-(3-Chloro-2,3-dimethylbutan-2-yl)-3-propan-2-ylcyclopenta-1,3-diene
CID 21943862
1-Chloro-2,3,4,5,5-pentamethylcyclopenta-1,3-diene
CID 68631430
1-Chloro-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;ruthenium
CID 87244974
1-Chloro-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;tantalum
CID 87523822
1-Chloro-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;titanium
CID 87555173
5-(Chloromethyl)-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 89352533
5-(Dichloromethyl)-1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 101840867

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene?
The IUPAC name of 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene (CID 173146161) is 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene.
What is the SMILES notation for 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene?
The canonical SMILES for 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene is CC1=C(Cl)C(C(C)(C)C)=C(C)C1C.
What is the InChIKey of 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene?
The InChIKey is HEBWJWFHDSSJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl/c1-7-8(2)10(12(4,5)6)11(13)9(7)3/h7H,1-6H3.
What are the key properties of 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene?
2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene has a molecular weight of 198.74 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chloro-1,4,5-trimethylcyclopenta-1,3-diene is sourced from PubChem (CID 173146161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).