2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane

C18H28O2 — CID 144772257

IUPAC2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
SMILESCCCC(c1ccc(COCC2CO2)cc1)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-5-6-17(18(2,3)4)15-9-7-14(8-10-15)11-19-12-16-13-20-16/h7-10,16-17H,5-6,11-13H2,1-4H3
InChIKeyXBVOPNZSEPXVPX-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.53
Rot. Bonds7

About 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane

2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane (PubChem CID 144772257) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
PubChem CID144772257
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
SMILESCCCC(c1ccc(COCC2CO2)cc1)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-5-6-17(18(2,3)4)15-9-7-14(8-10-15)11-19-12-16-13-20-16/h7-10,16-17H,5-6,11-13H2,1-4H3
InChIKeyXBVOPNZSEPXVPX-UHFFFAOYSA-N
XLogP4.53
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.53
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-(2,2,5-trimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
CID 144895913
2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
2-[[4-[[4-[[4-(oxiran-2-ylmethoxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxymethyl]oxirane
CID 146491565
(2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]oxirane
CID 97180094
2-[(4-prop-2-enylphenyl)methoxymethyl]oxirane
CID 22561280
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol
CID 87930399
2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 146887587
(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethoxymethyl)oxirane
CID 167171988
1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
CID 145059782
4-[1-(4-hydroxyphenyl)ethyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 22107305

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane?
The IUPAC name of 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane (CID 144772257) is 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane?
The canonical SMILES for 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane is CCCC(c1ccc(COCC2CO2)cc1)C(C)(C)C.
What is the InChIKey of 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane?
The InChIKey is XBVOPNZSEPXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-6-17(18(2,3)4)15-9-7-14(8-10-15)11-19-12-16-13-20-16/h7-10,16-17H,5-6,11-13H2,1-4H3.
What are the key properties of 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane?
2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane has a molecular weight of 276.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-dimethylhexan-3-yl)phenyl]methoxymethyl]oxirane is sourced from PubChem (CID 144772257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).