2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane

C13H17ClO3 — CID 66474760

IUPAC2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane
SMILESCc1cc(Cl)ccc1OCCC1OCCCO1
InChIInChI=1S/C13H17ClO3/c1-10-9-11(14)3-4-12(10)15-8-5-13-16-6-2-7-17-13/h3-4,9,13H,2,5-8H2,1H3
InChIKeyYSTPLSZYPFXXDL-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.18
Rot. Bonds4

About 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane

2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane (PubChem CID 66474760) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane
PubChem CID66474760
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane
SMILESCc1cc(Cl)ccc1OCCC1OCCCO1
InChIInChI=1S/C13H17ClO3/c1-10-9-11(14)3-4-12(10)15-8-5-13-16-6-2-7-17-13/h3-4,9,13H,2,5-8H2,1H3
InChIKeyYSTPLSZYPFXXDL-UHFFFAOYSA-N
XLogP3.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-methylphenoxy)ethyl]-1,3-dioxane
CID 66475164
2-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 66474354
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
CID 2862808
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 115402495
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
2-[2-(3,5-dimethylphenoxy)ethyl]-1,3-dioxane
CID 66475162
2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane
CID 79015613
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
(2R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]oxolane-2-carbohydrazide
CID 774185
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane (CID 66474760) is 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane is Cc1cc(Cl)ccc1OCCC1OCCCO1.
What is the InChIKey of 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane?
The InChIKey is YSTPLSZYPFXXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-10-9-11(14)3-4-12(10)15-8-5-13-16-6-2-7-17-13/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane?
2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane has a molecular weight of 256.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane is sourced from PubChem (CID 66474760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).