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

C16H32O4 — CID 91463864

IUPACbutan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane
SMILESCCC(C)OC(C)=O.CCCC1OC(C)CC(CC)O1
InChIInChI=1S/C10H20O2.C6H12O2/c1-4-6-10-11-8(3)7-9(5-2)12-10;1-4-5(2)8-6(3)7/h8-10H,4-7H2,1-3H3;5H,4H2,1-3H3
InChIKeyILTIZJVPONURNC-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.06
Rot. Bonds5

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

butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane (PubChem CID 91463864) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane.

Molecular Properties

Compound Namebutan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane
PubChem CID91463864
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Namebutan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane
SMILESCCC(C)OC(C)=O.CCCC1OC(C)CC(CC)O1
InChIInChI=1S/C10H20O2.C6H12O2/c1-4-6-10-11-8(3)7-9(5-2)12-10;1-4-5(2)8-6(3)7/h8-10H,4-7H2,1-3H3;5H,4H2,1-3H3
InChIKeyILTIZJVPONURNC-UHFFFAOYSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The IUPAC name of butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane (CID 91463864) is butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane.
What is the SMILES notation for butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The canonical SMILES for butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane is CCC(C)OC(C)=O.CCCC1OC(C)CC(CC)O1.
What is the InChIKey of butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The InChIKey is ILTIZJVPONURNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C6H12O2/c1-4-6-10-11-8(3)7-9(5-2)12-10;1-4-5(2)8-6(3)7/h8-10H,4-7H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane has a molecular weight of 288.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl acetate;4-ethyl-6-methyl-2-propyl-1,3-dioxane is sourced from PubChem (CID 91463864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).