1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene

C12H17ClO2 — CID 59636989

IUPAC1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene
SMILESCOc1cc(OCC(C)(C)C)ccc1Cl
InChIInChI=1S/C12H17ClO2/c1-12(2,3)8-15-9-5-6-10(13)11(7-9)14-4/h5-7H,8H2,1-4H3
InChIKeyYTAICSYEMYSFDD-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.77
Rot. Bonds3

About 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene

1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene (PubChem CID 59636989) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene
PubChem CID59636989
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene
SMILESCOc1cc(OCC(C)(C)C)ccc1Cl
InChIInChI=1S/C12H17ClO2/c1-12(2,3)8-15-9-5-6-10(13)11(7-9)14-4/h5-7H,8H2,1-4H3
InChIKeyYTAICSYEMYSFDD-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene?
The IUPAC name of 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene (CID 59636989) is 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene.
What is the SMILES notation for 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene?
The canonical SMILES for 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene is COc1cc(OCC(C)(C)C)ccc1Cl.
What is the InChIKey of 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene?
The InChIKey is YTAICSYEMYSFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-12(2,3)8-15-9-5-6-10(13)11(7-9)14-4/h5-7H,8H2,1-4H3.
What are the key properties of 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene?
1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene has a molecular weight of 228.72 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene is sourced from PubChem (CID 59636989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).