1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene

C12H17ClO2 — CID 90998668

IUPAC1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene
SMILESCOC(C)(C)OC(C)c1ccccc1Cl
InChIInChI=1S/C12H17ClO2/c1-9(15-12(2,3)14-4)10-7-5-6-8-11(10)13/h5-9H,1-4H3
InChIKeyLYNLVTXQYUBTSK-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.80
Rot. Bonds4

About 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene

1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene (PubChem CID 90998668) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene
PubChem CID90998668
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene
SMILESCOC(C)(C)OC(C)c1ccccc1Cl
InChIInChI=1S/C12H17ClO2/c1-9(15-12(2,3)14-4)10-7-5-6-8-11(10)13/h5-9H,1-4H3
InChIKeyLYNLVTXQYUBTSK-UHFFFAOYSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene?
The IUPAC name of 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene (CID 90998668) is 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene.
What is the SMILES notation for 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene?
The canonical SMILES for 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene is COC(C)(C)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene?
The InChIKey is LYNLVTXQYUBTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-9(15-12(2,3)14-4)10-7-5-6-8-11(10)13/h5-9H,1-4H3.
What are the key properties of 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene?
1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene has a molecular weight of 228.72 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene is sourced from PubChem (CID 90998668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).