2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane

C28H40O6 — CID 3107301

IUPAC2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane
SMILESCc1cc(OCCOC2OCCOC2OCCOc2ccc(C(C)C)c(C)c2)ccc1C(C)C
InChIInChI=1S/C28H40O6/c1-19(2)25-9-7-23(17-21(25)5)29-11-13-31-27-28(34-16-15-33-27)32-14-12-30-24-8-10-26(20(3)4)22(6)18-24/h7-10,17-20,27-28H,11-16H2,1-6H3
InChIKeyMXJODWHZNDWEPC-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.74
Rot. Bonds12

About 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane

2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane (PubChem CID 3107301) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane.

Molecular Properties

Compound Name2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane
PubChem CID3107301
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane
SMILESCc1cc(OCCOC2OCCOC2OCCOc2ccc(C(C)C)c(C)c2)ccc1C(C)C
InChIInChI=1S/C28H40O6/c1-19(2)25-9-7-23(17-21(25)5)29-11-13-31-27-28(34-16-15-33-27)32-14-12-30-24-8-10-26(20(3)4)22(6)18-24/h7-10,17-20,27-28H,11-16H2,1-6H3
InChIKeyMXJODWHZNDWEPC-UHFFFAOYSA-N
XLogP5.74
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine
CID 3386987
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
CID 166310179
(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 2182357
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 22680521
[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 102788406
4-[2-(2-methoxyethylsulfanyl)ethoxy]-2-methyl-1-propan-2-ylbenzene
CID 112815261
3-methyl-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 60690385
4-(3-methyl-4-propan-2-ylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55077310
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544
butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium
CID 2581324

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane?
The IUPAC name of 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane (CID 3107301) is 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane.
What is the SMILES notation for 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane?
The canonical SMILES for 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane is Cc1cc(OCCOC2OCCOC2OCCOc2ccc(C(C)C)c(C)c2)ccc1C(C)C.
What is the InChIKey of 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane?
The InChIKey is MXJODWHZNDWEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6/c1-19(2)25-9-7-23(17-21(25)5)29-11-13-31-27-28(34-16-15-33-27)32-14-12-30-24-8-10-26(20(3)4)22(6)18-24/h7-10,17-20,27-28H,11-16H2,1-6H3.
What are the key properties of 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane?
2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane has a molecular weight of 472.62 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane is sourced from PubChem (CID 3107301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).