3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane

C25H42O2 — CID 123246352

IUPAC3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane
SMILESCCC1(COCCCCc2ccc(C(CC(C)C)C(C)(C)C)cc2)COC1
InChIInChI=1S/C25H42O2/c1-7-25(18-27-19-25)17-26-15-9-8-10-21-11-13-22(14-12-21)23(16-20(2)3)24(4,5)6/h11-14,20,23H,7-10,15-19H2,1-6H3
InChIKeyIVMAHXVQEUOWOV-UHFFFAOYSA-N
MW374.61 g/mol
LogP6.63
Rot. Bonds11

About 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane

3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane (PubChem CID 123246352) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane
PubChem CID123246352
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane
SMILESCCC1(COCCCCc2ccc(C(CC(C)C)C(C)(C)C)cc2)COC1
InChIInChI=1S/C25H42O2/c1-7-25(18-27-19-25)17-26-15-9-8-10-21-11-13-22(14-12-21)23(16-20(2)3)24(4,5)6/h11-14,20,23H,7-10,15-19H2,1-6H3
InChIKeyIVMAHXVQEUOWOV-UHFFFAOYSA-N
XLogP6.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[(3-ethyloxetan-3-yl)methoxy]octyl]-N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 135194461
3-(butoxymethyl)-3-ethyloxetane;3,3-diethyloxetane
CID 160915976
3-(butoxymethyl)-3-ethyloxetane;3-ethyl-3-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxymethyl]oxetane;3-ethyl-3-[[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]methoxymethyl]oxetane;3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 159566916
3-ethyl-3-(octadecoxymethyl)oxetane
CID 22496628
4-[(3-ethyloxetan-3-yl)methoxy]butan-1-ol
CID 161051852
4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline
CID 146625561
3-ethyl-3-(4-methoxybutoxymethyl)oxetane;3-ethyl-3-(6-methoxyhexoxymethyl)oxetane;3-ethyl-3-(5-methoxypentoxymethyl)oxetane;3-ethyl-3-(3-methoxypropoxymethyl)oxetane
CID 157403854
N-[4-[1-[4-[N-(2,4-dimethoxyphenyl)-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-dimethoxyaniline
CID 155152340
2-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
CID 144895913
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
3-ethyl-3-[1-[4-[4-[1-[(3-ethyloxetan-3-yl)methoxy]ethyl]phenoxy]phenyl]ethoxymethyl]oxetane
CID 69021792
triethoxy-[3-[4-[4-[10-[(3-ethyloxetan-3-yl)methoxy]decoxy]phenyl]phenoxy]propyl]silane
CID 91076781

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane (CID 123246352) is 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane is CCC1(COCCCCc2ccc(C(CC(C)C)C(C)(C)C)cc2)COC1.
What is the InChIKey of 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane?
The InChIKey is IVMAHXVQEUOWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-7-25(18-27-19-25)17-26-15-9-8-10-21-11-13-22(14-12-21)23(16-20(2)3)24(4,5)6/h11-14,20,23H,7-10,15-19H2,1-6H3.
What are the key properties of 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane?
3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane has a molecular weight of 374.61 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]butoxymethyl]oxetane is sourced from PubChem (CID 123246352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).