2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene

C12H17ClO2 — CID 139719339

IUPAC2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene
SMILESCOCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C12H17ClO2/c1-12(2,3)10-7-9(13)5-6-11(10)15-8-14-4/h5-7H,8H2,1-4H3
InChIKeySPBLONWCSQDIQB-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.62
Rot. Bonds3

About 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene

2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene (PubChem CID 139719339) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene
PubChem CID139719339
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene
SMILESCOCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C12H17ClO2/c1-12(2,3)10-7-9(13)5-6-11(10)15-8-14-4/h5-7H,8H2,1-4H3
InChIKeySPBLONWCSQDIQB-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene?
The IUPAC name of 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene (CID 139719339) is 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene.
What is the SMILES notation for 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene?
The canonical SMILES for 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene is COCOc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene?
The InChIKey is SPBLONWCSQDIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-12(2,3)10-7-9(13)5-6-11(10)15-8-14-4/h5-7H,8H2,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene?
2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene has a molecular weight of 228.72 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-1-(methoxymethoxy)benzene is sourced from PubChem (CID 139719339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).