1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene

C13H17ClO — CID 142585540

IUPAC1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene
SMILESC=C(C)CCOCCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO/c1-11(2)7-9-15-10-8-12-3-5-13(14)6-4-12/h3-6H,1,7-10H2,2H3
InChIKeyGJXADOROKMWUPJ-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.87
Rot. Bonds6

About 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene

1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene (PubChem CID 142585540) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene
PubChem CID142585540
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene
SMILESC=C(C)CCOCCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO/c1-11(2)7-9-15-10-8-12-3-5-13(14)6-4-12/h3-6H,1,7-10H2,2H3
InChIKeyGJXADOROKMWUPJ-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 54103905
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CID 105351341
1-chloro-4-(3-methylidenehexyl)benzene
CID 166967432
2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114476300
2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate
CID 155660625
6-(4-chlorophenyl)hexyl acetate
CID 139787467
1-propyl-4-[2-[2-(4-propylphenyl)ethoxy]ethyl]benzene
CID 167637922
1-(3-methylbut-3-enyl)-4-prop-1-en-2-ylbenzene
CID 143231860
3-[3-(4-chlorophenyl)propoxy]-1-piperidin-1-ylpropan-1-one
CID 163323866
acetyl 3-(4-chlorophenyl)propanoate
CID 174360219
2-(4-chlorophenyl)ethyl carbamate
CID 90103604

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene?
The IUPAC name of 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene (CID 142585540) is 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene is C=C(C)CCOCCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene?
The InChIKey is GJXADOROKMWUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-11(2)7-9-15-10-8-12-3-5-13(14)6-4-12/h3-6H,1,7-10H2,2H3.
What are the key properties of 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene?
1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene has a molecular weight of 224.73 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(3-methylbut-3-enoxy)ethyl]benzene is sourced from PubChem (CID 142585540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).