4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane

C44H90O5 — CID 158021151

IUPAC4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)C1CCCOCC1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.CC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C10H20O.C10H22O.C9H18O.C8H16O.C7H14O/c1-10(2,3)9-5-4-7-11-8-6-9;1-9(2,3)7-8-11-10(4,5)6;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6/h9H,4-8H2,1-3H3;7-8H2,1-6H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyFGBOXCKINDXBHH-UHFFFAOYSA-N
MW699.20 g/mol
LogP12.29
Rot. Bonds2

About 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane

4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 158021151) has the molecular formula C44H90O5 and a molecular weight of 699.20 g/mol. Its IUPAC name is 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID158021151
Molecular FormulaC44H90O5
Molecular Weight699.20 g/mol
Exact Mass698.68
IUPAC Name4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)C1CCCOCC1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.CC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C10H20O.C10H22O.C9H18O.C8H16O.C7H14O/c1-10(2,3)9-5-4-7-11-8-6-9;1-9(2,3)7-8-11-10(4,5)6;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6/h9H,4-8H2,1-3H3;7-8H2,1-6H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyFGBOXCKINDXBHH-UHFFFAOYSA-N
XLogP12.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.20
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopropane;3-tert-butyloxane;3-tert-butyloxolane;2,2-dimethylpropylcyclopropane;3-(2,2-dimethylpropyl)oxetane
CID 162060129
tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane
CID 158307014
4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane
CID 162123422
3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 546092
tert-butylcyclohexane;2-tert-butyloxane;3-tert-butyloxane
CID 157181947
tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane
CID 157213296
3-tert-butylazetidine;bis(tert-butylcyclobutane);tert-butylcyclopentane;3-tert-butyloxetane;2-tert-butyloxolane;3-tert-butyloxolane;3-tert-butylpyrrolidine
CID 167606183
3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane
CID 161214182
3-(1-chloro-2-methylpropan-2-yl)oxane
CID 165474775
3-tert-butyloxolane;ethane;propan-2-ylcyclobutane
CID 160519713
2-(oxepan-4-yl)propan-2-amine
CID 84650641
2-(oxan-3-yl)propan-2-amine
CID 82417868

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 158021151) is 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane is CC(C)(C)C1CCCOCC1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.CC(C)(C)CCOC(C)(C)C.
What is the InChIKey of 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is FGBOXCKINDXBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C10H22O.C9H18O.C8H16O.C7H14O/c1-10(2,3)9-5-4-7-11-8-6-9;1-9(2,3)7-8-11-10(4,5)6;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6/h9H,4-8H2,1-3H3;7-8H2,1-6H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 699.20 g/mol, XLogP of 12.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 158021151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).