1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene

C13H19ClO — CID 154502465

IUPAC1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene
SMILESCCOc1c(C)c(C)c(Cl)c(C)c1CC
InChIInChI=1S/C13H19ClO/c1-6-11-10(5)12(14)8(3)9(4)13(11)15-7-2/h6-7H2,1-5H3
InChIKeyWQNOZYPNTMCBTG-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.23
Rot. Bonds3

About 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene

1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene (PubChem CID 154502465) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene.

Molecular Properties

Compound Name1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene
PubChem CID154502465
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene
SMILESCCOc1c(C)c(C)c(Cl)c(C)c1CC
InChIInChI=1S/C13H19ClO/c1-6-11-10(5)12(14)8(3)9(4)13(11)15-7-2/h6-7H2,1-5H3
InChIKeyWQNOZYPNTMCBTG-UHFFFAOYSA-N
XLogP4.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene?
The IUPAC name of 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene (CID 154502465) is 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene.
What is the SMILES notation for 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene?
The canonical SMILES for 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene is CCOc1c(C)c(C)c(Cl)c(C)c1CC.
What is the InChIKey of 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene?
The InChIKey is WQNOZYPNTMCBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-6-11-10(5)12(14)8(3)9(4)13(11)15-7-2/h6-7H2,1-5H3.
What are the key properties of 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene?
1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene has a molecular weight of 226.75 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethoxy-3-ethyl-2,5,6-trimethylbenzene is sourced from PubChem (CID 154502465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).