1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene

C13H17ClO — CID 102642148

IUPAC1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene
SMILESC=CC(C)(CCl)Cc1ccccc1OC
InChIInChI=1S/C13H17ClO/c1-4-13(2,10-14)9-11-7-5-6-8-12(11)15-3/h4-8H,1,9-10H2,2-3H3
InChIKeyDURXDHLCQMAZOJ-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.67
Rot. Bonds5

About 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene

1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene (PubChem CID 102642148) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene
PubChem CID102642148
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene
SMILESC=CC(C)(CCl)Cc1ccccc1OC
InChIInChI=1S/C13H17ClO/c1-4-13(2,10-14)9-11-7-5-6-8-12(11)15-3/h4-8H,1,9-10H2,2-3H3
InChIKeyDURXDHLCQMAZOJ-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene (CID 102642148) is 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene is C=CC(C)(CCl)Cc1ccccc1OC.
What is the InChIKey of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene?
The InChIKey is DURXDHLCQMAZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-4-13(2,10-14)9-11-7-5-6-8-12(11)15-3/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene?
1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene has a molecular weight of 224.73 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methoxybenzene is sourced from PubChem (CID 102642148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).