4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene

C12H12Cl2 — CID 130055932

IUPAC4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene
SMILESCc1cc(Cl)ccc1C#CC(C)(C)Cl
InChIInChI=1S/C12H12Cl2/c1-9-8-11(13)5-4-10(9)6-7-12(2,3)14/h4-5,8H,1-3H3
InChIKeySKULERDGZSLLOI-UHFFFAOYSA-N
MW227.13 g/mol
LogP4.02
Rot. Bonds

About 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene

4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene (PubChem CID 130055932) has the molecular formula C12H12Cl2 and a molecular weight of 227.13 g/mol. Its IUPAC name is 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene.

Molecular Properties

Compound Name4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene
PubChem CID130055932
Molecular FormulaC12H12Cl2
Molecular Weight227.13 g/mol
Exact Mass226.03
IUPAC Name4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene
SMILESCc1cc(Cl)ccc1C#CC(C)(C)Cl
InChIInChI=1S/C12H12Cl2/c1-9-8-11(13)5-4-10(9)6-7-12(2,3)14/h4-5,8H,1-3H3
InChIKeySKULERDGZSLLOI-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene?
The IUPAC name of 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene (CID 130055932) is 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene.
What is the SMILES notation for 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene?
The canonical SMILES for 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene is Cc1cc(Cl)ccc1C#CC(C)(C)Cl.
What is the InChIKey of 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene?
The InChIKey is SKULERDGZSLLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2/c1-9-8-11(13)5-4-10(9)6-7-12(2,3)14/h4-5,8H,1-3H3.
What are the key properties of 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene?
4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene has a molecular weight of 227.13 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene is sourced from PubChem (CID 130055932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).