4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane

C45H97FO4 — CID 158908504

IUPAC4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCOCC1.CC[C@@H]1C[C@H](C)CCO1.C[C@@H]1CCO[C@H](C)C1.C[C@H]1CCO[C@@H](C)C1.C[C@H]1CC[C@@H](F)C1
InChIInChI=1S/C9H18O.C8H16O.2C7H14O.C6H11F.4C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-3-8-6-7(2)4-5-9-8;2*1-6-3-4-8-7(2)5-6;1-5-2-3-6(7)4-5;4*1-2/h8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,2-4H2,1H3;4*1-2H3/t;7-,8-;2*6-,7-;5-,6+;;;;/m.1100..../s1
InChIKeyJGISZFWYRZERGB-ADGXIHSRSA-N
MW721.26 g/mol
LogP14.56
Rot. Bonds1

About 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane

4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane (PubChem CID 158908504) has the molecular formula C45H97FO4 and a molecular weight of 721.26 g/mol. Its IUPAC name is 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane.

Molecular Properties

Compound Name4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane
PubChem CID158908504
Molecular FormulaC45H97FO4
Molecular Weight721.26 g/mol
Exact Mass720.74
IUPAC Name4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCOCC1.CC[C@@H]1C[C@H](C)CCO1.C[C@@H]1CCO[C@H](C)C1.C[C@H]1CCO[C@@H](C)C1.C[C@H]1CC[C@@H](F)C1
InChIInChI=1S/C9H18O.C8H16O.2C7H14O.C6H11F.4C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-3-8-6-7(2)4-5-9-8;2*1-6-3-4-8-7(2)5-6;1-5-2-3-6(7)4-5;4*1-2/h8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,2-4H2,1H3;4*1-2H3/t;7-,8-;2*6-,7-;5-,6+;;;;/m.1100..../s1
InChIKeyJGISZFWYRZERGB-ADGXIHSRSA-N
XLogP14.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.26
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane 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

2,4-dimethyloxane;ethane
CID 143101228
(4R)-2,4-dimethyloxane
CID 129313541
acetylene;2,4-dimethyloxane
CID 142252938
(1R)-1-fluoro-3-methylcyclopentane
CID 126671048
4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane
CID 162123422
(4R)-2-(fluoromethyl)-4-methyloxane
CID 170380668
2,4-dimethyloxane;methane;methanol
CID 145467505
2-ethyl-N-(3-methylcyclopentyl)oxan-4-amine
CID 114543810
2,4-dimethyloxane;ethene;methanol
CID 145468065
tert-butylcyclopentane;2-tert-butyloxolane;methylcyclohexane;2-methyloxane;4-methyloxane
CID 167645227
acetonitrile;2,4-dimethyloxane
CID 144710823
(2R,4S)-4-methyl-2-(2-methylpropyl)oxane
CID 12684606

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane?
The IUPAC name of 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane (CID 158908504) is 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane.
What is the SMILES notation for 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane?
The canonical SMILES for 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane is CC.CC.CC.CC.CC(C)(C)C1CCOCC1.CC[C@@H]1C[C@H](C)CCO1.C[C@@H]1CCO[C@H](C)C1.C[C@H]1CCO[C@@H](C)C1.C[C@H]1CC[C@@H](F)C1.
What is the InChIKey of 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane?
The InChIKey is JGISZFWYRZERGB-ADGXIHSRSA-N. The full InChI is InChI=1S/C9H18O.C8H16O.2C7H14O.C6H11F.4C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-3-8-6-7(2)4-5-9-8;2*1-6-3-4-8-7(2)5-6;1-5-2-3-6(7)4-5;4*1-2/h8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,2-4H2,1H3;4*1-2H3/t;7-,8-;2*6-,7-;5-,6+;;;;/m.1100..../s1.
What are the key properties of 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane?
4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane has a molecular weight of 721.26 g/mol, XLogP of 14.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane is sourced from PubChem (CID 158908504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).