4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane

C38H88O4 — CID 162123422

IUPAC4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.C[C@@H]1CCOC1.C[C@H]1CCOC1
InChIInChI=1S/C9H18O.C7H14O.2C5H10O.6C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)6-4-8-5-6;2*1-5-2-3-6-4-5;6*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;2*5H,2-4H2,1H3;6*1-2H3/t;;2*5-;;;;;;/m..10....../s1
InChIKeyZHSFELQLGCGSBQ-KDSBHPKUSA-N
MW609.12 g/mol
LogP12.38
Rot. Bonds

About 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane

4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane (PubChem CID 162123422) has the molecular formula C38H88O4 and a molecular weight of 609.12 g/mol. Its IUPAC name is 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane.

Molecular Properties

Compound Name4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane
PubChem CID162123422
Molecular FormulaC38H88O4
Molecular Weight609.12 g/mol
Exact Mass608.67
IUPAC Name4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.C[C@@H]1CCOC1.C[C@H]1CCOC1
InChIInChI=1S/C9H18O.C7H14O.2C5H10O.6C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)6-4-8-5-6;2*1-5-2-3-6-4-5;6*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;2*5H,2-4H2,1H3;6*1-2H3/t;;2*5-;;;;;;/m..10....../s1
InChIKeyZHSFELQLGCGSBQ-KDSBHPKUSA-N
XLogP12.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.12
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-methyloxane;3-methyloxolane
CID 170734292
(3S)-3-methyloxolane
CID 7857636
3-methyloxolane;silyloxysilane
CID 173163882
3-methyloxane;3-methyloxetane;3-methyloxolane
CID 159375413
3-tert-butyloxolane;ethane;propan-2-ylcyclobutane
CID 160519713
methane;methylcyclobutane;3-methyloxolane
CID 160852925
4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 158021151
2-(oxolan-3-yl)propane-2-thiol
CID 126657698
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopropane;3-tert-butyloxane;3-tert-butyloxolane;2,2-dimethylpropylcyclopropane;3-(2,2-dimethylpropyl)oxetane
CID 162060129
ethane;(3S)-3-methyloxane;sulfane
CID 158056662
3-methyloxane;oxolane
CID 139878979
tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane
CID 158307014

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane?
The IUPAC name of 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane (CID 162123422) is 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane.
What is the SMILES notation for 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane?
The canonical SMILES for 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane is CC.CC.CC.CC.CC.CC.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.C[C@@H]1CCOC1.C[C@H]1CCOC1.
What is the InChIKey of 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane?
The InChIKey is ZHSFELQLGCGSBQ-KDSBHPKUSA-N. The full InChI is InChI=1S/C9H18O.C7H14O.2C5H10O.6C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)6-4-8-5-6;2*1-5-2-3-6-4-5;6*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;2*5H,2-4H2,1H3;6*1-2H3/t;;2*5-;;;;;;/m..10....../s1.
What are the key properties of 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane?
4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane has a molecular weight of 609.12 g/mol, XLogP of 12.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane is sourced from PubChem (CID 162123422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).