2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane

C28H38O6 — CID 101109293

IUPAC2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane
SMILESCc1cc(-c2cc(C)c(OCCCOCC3CO3)c(C)c2)cc(C)c1OCCCOCC1CO1
InChIInChI=1S/C28H38O6/c1-19-11-23(12-20(2)27(19)31-9-5-7-29-15-25-17-33-25)24-13-21(3)28(22(4)14-24)32-10-6-8-30-16-26-18-34-26/h11-14,25-26H,5-10,15-18H2,1-4H3
InChIKeyVAQKMLILOAVFFF-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.96
Rot. Bonds15

About 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane

2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane (PubChem CID 101109293) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane.

Molecular Properties

Compound Name2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane
PubChem CID101109293
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane
SMILESCc1cc(-c2cc(C)c(OCCCOCC3CO3)c(C)c2)cc(C)c1OCCCOCC1CO1
InChIInChI=1S/C28H38O6/c1-19-11-23(12-20(2)27(19)31-9-5-7-29-15-25-17-33-25)24-13-21(3)28(22(4)14-24)32-10-6-8-30-16-26-18-34-26/h11-14,25-26H,5-10,15-18H2,1-4H3
InChIKeyVAQKMLILOAVFFF-UHFFFAOYSA-N
XLogP4.96
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane with MolForge

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Related Compounds

2-[[4-[4-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]methyl]oxirane
CID 87199464
(2R)-2-(3-methoxypropoxymethyl)oxirane
CID 130493223
2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxymethyl]oxirane
CID 91036446
2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[3-[2-(3-methoxypropoxy)ethoxy]propoxymethyl]oxirane
CID 101393644
2-(4-methoxybutoxymethyl)oxirane
CID 58151519
2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 155033612
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;1,3-xylene
CID 126511463
2-(pentoxymethyl)oxirane
CID 160890113

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane?
The IUPAC name of 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane (CID 101109293) is 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane.
What is the SMILES notation for 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane?
The canonical SMILES for 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane is Cc1cc(-c2cc(C)c(OCCCOCC3CO3)c(C)c2)cc(C)c1OCCCOCC1CO1.
What is the InChIKey of 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane?
The InChIKey is VAQKMLILOAVFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-19-11-23(12-20(2)27(19)31-9-5-7-29-15-25-17-33-25)24-13-21(3)28(22(4)14-24)32-10-6-8-30-16-26-18-34-26/h11-14,25-26H,5-10,15-18H2,1-4H3.
What are the key properties of 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane?
2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane has a molecular weight of 470.61 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3,5-dimethyl-4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,6-dimethylphenoxy]propoxymethyl]oxirane is sourced from PubChem (CID 101109293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).