2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane

C13H17ClO2 — CID 21350003

IUPAC2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane
SMILESCc1c(C)c(C)c(OCC2CO2)c(Cl)c1C
InChIInChI=1S/C13H17ClO2/c1-7-8(2)10(4)13(12(14)9(7)3)16-6-11-5-15-11/h11H,5-6H2,1-4H3
InChIKeyQXUCZKLXKBTDSE-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.35
Rot. Bonds3

About 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane

2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane (PubChem CID 21350003) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane
PubChem CID21350003
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane
SMILESCc1c(C)c(C)c(OCC2CO2)c(Cl)c1C
InChIInChI=1S/C13H17ClO2/c1-7-8(2)10(4)13(12(14)9(7)3)16-6-11-5-15-11/h11H,5-6H2,1-4H3
InChIKeyQXUCZKLXKBTDSE-UHFFFAOYSA-N
XLogP3.35
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-6-methoxy-2,2,7,8-tetramethyl-3,4-dihydrochromene
CID 135040860
2-Chloro-3-methoxy-1,4,5-trimethylbenzene
CID 116964887
1,4-Dichloro-2-methoxy-3,5,6-trimethylbenzene
CID 130350720
1-Chloro-2,3-dimethoxy-4,5,6-trimethylbenzene
CID 141236013
1-Chloro-2-(2-ethoxyethoxy)-3,4,5,6-tetramethylbenzene
CID 141950506
2-Chloro-1-(3-methoxypropoxy)-3-methylnaphthalene
CID 145529149
1-Chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene
CID 154502465
1,5-Dichloro-2-ethoxy-6-ethyl-3-(methoxymethyl)-4-propylbenzene
CID 167096024
2-Chloro-3-ethoxy-4-ethyl-1-methyl-5-propylbenzene
CID 167096096
2-Chloro-3-ethoxy-4-methyl-1-propan-2-yl-5-propylbenzene
CID 167096203
4-(2-Chloro-6-ethenyl-3,5-dimethylphenoxy)-3-methylcyclohex-2-ene-1-thione
CID 174273129
1-Chloro-2,5-dimethoxy-3,4,6-trimethylbenzene
CID 10420813

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane?
The IUPAC name of 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane (CID 21350003) is 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane?
The canonical SMILES for 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane is Cc1c(C)c(C)c(OCC2CO2)c(Cl)c1C.
What is the InChIKey of 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane?
The InChIKey is QXUCZKLXKBTDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-7-8(2)10(4)13(12(14)9(7)3)16-6-11-5-15-11/h11H,5-6H2,1-4H3.
What are the key properties of 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane?
2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane has a molecular weight of 240.73 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,4,5,6-tetramethylphenoxy)methyl]oxirane is sourced from PubChem (CID 21350003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).