5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene

C13H15ClO — CID 134877794

IUPAC5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene
SMILESC=CCOc1c(C)cc(Cl)cc1C(=C)C
InChIInChI=1S/C13H15ClO/c1-5-6-15-13-10(4)7-11(14)8-12(13)9(2)3/h5,7-8H,1-2,6H2,3-4H3
InChIKeyCOBYLWXSIJFXLG-UHFFFAOYSA-N
MW222.71 g/mol
LogP4.25
Rot. Bonds4

About 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene

5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene (PubChem CID 134877794) has the molecular formula C13H15ClO and a molecular weight of 222.71 g/mol. Its IUPAC name is 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene
PubChem CID134877794
Molecular FormulaC13H15ClO
Molecular Weight222.71 g/mol
Exact Mass222.08
IUPAC Name5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene
SMILESC=CCOc1c(C)cc(Cl)cc1C(=C)C
InChIInChI=1S/C13H15ClO/c1-5-6-15-13-10(4)7-11(14)8-12(13)9(2)3/h5,7-8H,1-2,6H2,3-4H3
InChIKeyCOBYLWXSIJFXLG-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene?
The IUPAC name of 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene (CID 134877794) is 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene?
The canonical SMILES for 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene is C=CCOc1c(C)cc(Cl)cc1C(=C)C.
What is the InChIKey of 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene?
The InChIKey is COBYLWXSIJFXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-5-6-15-13-10(4)7-11(14)8-12(13)9(2)3/h5,7-8H,1-2,6H2,3-4H3.
What are the key properties of 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene?
5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene has a molecular weight of 222.71 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 134877794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).