(3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane

C24H50O3 — CID 169190720

IUPAC(3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane
SMILESCC.CC1CCOCC1.CCC(C)[C@@H]1CCOC1.C[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/2C8H16O.C6H12O.C2H6/c1-7-4-5-9-8(2,3)6-7;1-3-7(2)8-4-5-9-6-8;1-6-2-4-7-5-3-6;1-2/h7H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;6H,2-5H2,1H3;1-2H3/t7-;7?,8-;;/m11../s1
InChIKeyQLXUNQPXECQGTG-PWFFMORTSA-N
MW386.66 g/mol
LogP6.74
Rot. Bonds2

About (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane

(3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane (PubChem CID 169190720) has the molecular formula C24H50O3 and a molecular weight of 386.66 g/mol. Its IUPAC name is (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane.

Molecular Properties

Compound Name(3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane
PubChem CID169190720
Molecular FormulaC24H50O3
Molecular Weight386.66 g/mol
Exact Mass386.38
IUPAC Name(3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane
SMILESCC.CC1CCOCC1.CCC(C)[C@@H]1CCOC1.C[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/2C8H16O.C6H12O.C2H6/c1-7-4-5-9-8(2,3)6-7;1-3-7(2)8-4-5-9-6-8;1-6-2-4-7-5-3-6;1-2/h7H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;6H,2-5H2,1H3;1-2H3/t7-;7?,8-;;/m11../s1
InChIKeyQLXUNQPXECQGTG-PWFFMORTSA-N
XLogP6.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yloxolane;ethane
CID 143988733
7-butan-2-yl-4-oxaspiro[2.5]octane
CID 170965398
ethane;4-methyloxane;3-methyloxolane
CID 170734292
3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane
CID 70895234
1-butan-2-yl-4-methylcyclohexane
CID 20676481
1-(2,2-dimethyloxan-4-yl)-N-ethylpropan-1-amine
CID 79307577
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-methylpentan-1-ol
CID 115820832
4-methyl-1,9-dioxaspiro[5.5]undecane
CID 131067264
(3R)-3-[(1S)-1-fluoropropyl]oxolane
CID 154655865
1-(2,2-dimethyloxan-4-yl)butan-1-amine
CID 83047863
8-butan-2-yl-3-methyl-1,4-dioxaspiro[4.5]decane
CID 163456657
(1-ethoxy-3-methylcyclohexyl)-(oxolan-3-yl)methanamine
CID 116768060

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane?
The IUPAC name of (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane (CID 169190720) is (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane.
What is the SMILES notation for (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane?
The canonical SMILES for (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane is CC.CC1CCOCC1.CCC(C)[C@@H]1CCOC1.C[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane?
The InChIKey is QLXUNQPXECQGTG-PWFFMORTSA-N. The full InChI is InChI=1S/2C8H16O.C6H12O.C2H6/c1-7-4-5-9-8(2,3)6-7;1-3-7(2)8-4-5-9-6-8;1-6-2-4-7-5-3-6;1-2/h7H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;6H,2-5H2,1H3;1-2H3/t7-;7?,8-;;/m11../s1.
What are the key properties of (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane?
(3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane has a molecular weight of 386.66 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butan-2-yloxolane;ethane;4-methyloxane;(4R)-2,2,4-trimethyloxane is sourced from PubChem (CID 169190720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).