2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane

C18H28O2 — CID 123926439

IUPAC2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
SMILESCC(C)C(CC(C)(C)C)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C18H28O2/c1-13(2)17(10-18(3,4)5)14-6-8-15(9-7-14)19-11-16-12-20-16/h6-9,13,16-17H,10-12H2,1-5H3
InChIKeyGFUFBCGWTLQYMB-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.64
Rot. Bonds6

About 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane

2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane (PubChem CID 123926439) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
PubChem CID123926439
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
SMILESCC(C)C(CC(C)(C)C)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C18H28O2/c1-13(2)17(10-18(3,4)5)14-6-8-15(9-7-14)19-11-16-12-20-16/h6-9,13,16-17H,10-12H2,1-5H3
InChIKeyGFUFBCGWTLQYMB-UHFFFAOYSA-N
XLogP4.64
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
2-[[4-(dibromomethyl)phenoxy]methyl]oxirane
CID 87292739
2-[[4-(1-methoxyethyl)phenoxy]methyl]oxirane
CID 22359743
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 118013692
2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane
CID 145004812
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 54048313
2-[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane
CID 130316322
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane (CID 123926439) is 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane is CC(C)C(CC(C)(C)C)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane?
The InChIKey is GFUFBCGWTLQYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-13(2)17(10-18(3,4)5)14-6-8-15(9-7-14)19-11-16-12-20-16/h6-9,13,16-17H,10-12H2,1-5H3.
What are the key properties of 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane?
2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane has a molecular weight of 276.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane is sourced from PubChem (CID 123926439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).