2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane

C16H24O3 — CID 156746922

IUPAC2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane
SMILESCCC(COc1ccc(C(C)C)cc1)OCC1CO1
InChIInChI=1S/C16H24O3/c1-4-14(17-10-16-11-19-16)9-18-15-7-5-13(6-8-15)12(2)3/h5-8,12,14,16H,4,9-11H2,1-3H3
InChIKeyFZKCPOKHBDYSCO-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.38
Rot. Bonds8

About 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane

2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane (PubChem CID 156746922) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane.

Molecular Properties

Compound Name2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane
PubChem CID156746922
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane
SMILESCCC(COc1ccc(C(C)C)cc1)OCC1CO1
InChIInChI=1S/C16H24O3/c1-4-14(17-10-16-11-19-16)9-18-15-7-5-13(6-8-15)12(2)3/h5-8,12,14,16H,4,9-11H2,1-3H3
InChIKeyFZKCPOKHBDYSCO-UHFFFAOYSA-N
XLogP3.38
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-(4-chlorophenyl)ethoxy]methyl]oxirane
CID 2507807
2-[[4-(1-methoxyethyl)phenoxy]methyl]oxirane
CID 22359743
2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane
CID 156746904
2-[1-[4-[2-(oxiran-2-ylmethoxy)butyl]phenyl]butan-2-yloxymethyl]oxirane
CID 174820293
2-[[2-(oxiran-2-ylmethoxy)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]methyl]oxirane
CID 175751698
(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane
CID 97180239
2-[(4-propan-2-ylphenoxy)methyl]-1,3-dioxolane
CID 82080263
2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane
CID 174290606
2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane
CID 158769223
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 118013692

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane?
The IUPAC name of 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane (CID 156746922) is 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane.
What is the SMILES notation for 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane?
The canonical SMILES for 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane is CCC(COc1ccc(C(C)C)cc1)OCC1CO1.
What is the InChIKey of 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane?
The InChIKey is FZKCPOKHBDYSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-14(17-10-16-11-19-16)9-18-15-7-5-13(6-8-15)12(2)3/h5-8,12,14,16H,4,9-11H2,1-3H3.
What are the key properties of 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane?
2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane has a molecular weight of 264.37 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane is sourced from PubChem (CID 156746922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).