2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane

C17H24O3 — CID 89179632

IUPAC2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane
SMILESCCC(C)Cc1cccc(CC2CO2)c1OCC1CO1
InChIInChI=1S/C17H24O3/c1-3-12(2)7-13-5-4-6-14(8-15-9-18-15)17(13)20-11-16-10-19-16/h4-6,12,15-16H,3,7-11H2,1-2H3
InChIKeyMIGWWMKXPFZRSS-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.99
Rot. Bonds8

About 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane

2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane (PubChem CID 89179632) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane
PubChem CID89179632
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane
SMILESCCC(C)Cc1cccc(CC2CO2)c1OCC1CO1
InChIInChI=1S/C17H24O3/c1-3-12(2)7-13-5-4-6-14(8-15-9-18-15)17(13)20-11-16-10-19-16/h4-6,12,15-16H,3,7-11H2,1-2H3
InChIKeyMIGWWMKXPFZRSS-UHFFFAOYSA-N
XLogP2.99
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.99
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

(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
2-[[2,6-bis(but-2-enyl)phenoxy]methyl]oxirane
CID 151780237
2-[[2-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134322112
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442207
2-[[3-[1-(2,3-dimethylphenyl)ethyl]-2,4,5,6-tetramethylphenoxy]methyl]oxirane
CID 143190670
1-[3-ethoxy-2-(oxolan-2-ylmethoxy)phenyl]butan-2-amine
CID 60907517
2-[(2,3-dibutylphenoxy)methyl]oxirane
CID 154323434
methane;2-[[2-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 174690186
2-methyl-3-[5-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxypropan-1-ol
CID 163607485
2-[[2-(ethoxymethoxy)-6-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 170966170
2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane
CID 59869434
1-[3-ethoxy-2-[(5-methyloxolan-2-yl)methoxy]phenyl]propan-2-amine
CID 103136606

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane?
The IUPAC name of 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane (CID 89179632) is 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane?
The canonical SMILES for 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane is CCC(C)Cc1cccc(CC2CO2)c1OCC1CO1.
What is the InChIKey of 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane?
The InChIKey is MIGWWMKXPFZRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-12(2)7-13-5-4-6-14(8-15-9-18-15)17(13)20-11-16-10-19-16/h4-6,12,15-16H,3,7-11H2,1-2H3.
What are the key properties of 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane?
2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane has a molecular weight of 276.38 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylbutyl)-2-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane is sourced from PubChem (CID 89179632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).