5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene

C12H14Cl2O — CID 77051059

IUPAC5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene
SMILESCc1cc(Cl)cc(C)c1OCC=CCCl
InChIInChI=1S/C12H14Cl2O/c1-9-7-11(14)8-10(2)12(9)15-6-4-3-5-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCXZGJLDSNUISBM-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.13
Rot. Bonds4

About 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene

5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene (PubChem CID 77051059) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene
PubChem CID77051059
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene
SMILESCc1cc(Cl)cc(C)c1OCC=CCCl
InChIInChI=1S/C12H14Cl2O/c1-9-7-11(14)8-10(2)12(9)15-6-4-3-5-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCXZGJLDSNUISBM-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene?
The IUPAC name of 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene (CID 77051059) is 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene?
The canonical SMILES for 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene is Cc1cc(Cl)cc(C)c1OCC=CCCl.
What is the InChIKey of 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene?
The InChIKey is CXZGJLDSNUISBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-9-7-11(14)8-10(2)12(9)15-6-4-3-5-13/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene?
5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene has a molecular weight of 245.15 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-chlorobut-2-enoxy)-1,3-dimethylbenzene is sourced from PubChem (CID 77051059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).