4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane

C24H48O7 — CID 160642242

IUPAC4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane
SMILESCCC(C)O.CCC(CC(C)OC(C)=O)OC(C)=O.CCCC1OC(C)CC(CC)O1
InChIInChI=1S/C10H18O4.C10H20O2.C4H10O/c1-5-10(14-9(4)12)6-7(2)13-8(3)11;1-4-6-10-11-8(3)7-9(5-2)12-10;1-3-4(2)5/h7,10H,5-6H2,1-4H3;8-10H,4-7H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyRJIDWANCFIHAAT-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.16
Rot. Bonds9

About 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane

4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane (PubChem CID 160642242) has the molecular formula C24H48O7 and a molecular weight of 448.64 g/mol. Its IUPAC name is 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane.

Molecular Properties

Compound Name4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane
PubChem CID160642242
Molecular FormulaC24H48O7
Molecular Weight448.64 g/mol
Exact Mass448.34
IUPAC Name4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane
SMILESCCC(C)O.CCC(CC(C)OC(C)=O)OC(C)=O.CCCC1OC(C)CC(CC)O1
InChIInChI=1S/C10H18O4.C10H20O2.C4H10O/c1-5-10(14-9(4)12)6-7(2)13-8(3)11;1-4-6-10-11-8(3)7-9(5-2)12-10;1-3-4(2)5/h7,10H,5-6H2,1-4H3;8-10H,4-7H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyRJIDWANCFIHAAT-UHFFFAOYSA-N
XLogP5.16
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The IUPAC name of 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane (CID 160642242) is 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane.
What is the SMILES notation for 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The canonical SMILES for 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane is CCC(C)O.CCC(CC(C)OC(C)=O)OC(C)=O.CCCC1OC(C)CC(CC)O1.
What is the InChIKey of 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The InChIKey is RJIDWANCFIHAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C10H20O2.C4H10O/c1-5-10(14-9(4)12)6-7(2)13-8(3)11;1-4-6-10-11-8(3)7-9(5-2)12-10;1-3-4(2)5/h7,10H,5-6H2,1-4H3;8-10H,4-7H2,1-3H3;4-5H,3H2,1-2H3.
What are the key properties of 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane has a molecular weight of 448.64 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane is sourced from PubChem (CID 160642242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).