1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene

C13H17ClO — CID 77051602

IUPAC1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1OCC=CCCl
InChIInChI=1S/C13H17ClO/c1-11(2)12-7-3-4-8-13(12)15-10-6-5-9-14/h3-8,11H,9-10H2,1-2H3
InChIKeyJGZOODJOINCFJX-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.98
Rot. Bonds5

About 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene

1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene (PubChem CID 77051602) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene
PubChem CID77051602
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1OCC=CCCl
InChIInChI=1S/C13H17ClO/c1-11(2)12-7-3-4-8-13(12)15-10-6-5-9-14/h3-8,11H,9-10H2,1-2H3
InChIKeyJGZOODJOINCFJX-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.98
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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Related Compounds

2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene
CID 77051114
1-(4-chlorobut-2-enoxy)-2-iodobenzene
CID 77051500
(1S)-1-[2-(3-chloroprop-2-enoxy)phenyl]ethanol
CID 78931441
1-(4-chlorobut-2-enoxy)-2-(trifluoromethyl)benzene
CID 77051712
1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
CID 67710478
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
1-[2-[(E)-but-2-enoxy]phenyl]ethanol
CID 43504052
2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene
CID 77051063
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
(1S)-1-[2-(3-phenylprop-2-enoxy)phenyl]ethanamine
CID 78936519
1-N',5-N'-bis[2-(2-propan-2-ylphenoxy)acetyl]pentanedihydrazide
CID 3554714
(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
CID 115403064

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene?
The IUPAC name of 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene (CID 77051602) is 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene.
What is the SMILES notation for 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene?
The canonical SMILES for 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene is CC(C)c1ccccc1OCC=CCCl.
What is the InChIKey of 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene?
The InChIKey is JGZOODJOINCFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-11(2)12-7-3-4-8-13(12)15-10-6-5-9-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene?
1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene has a molecular weight of 224.73 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene is sourced from PubChem (CID 77051602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).