(4-ethoxy-4-ethyl-2-methylidenehexyl) acetate

C13H24O3 — CID 130375602

IUPAC(4-ethoxy-4-ethyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)CC(CC)(CC)OCC
InChIInChI=1S/C13H24O3/c1-6-13(7-2,16-8-3)9-11(4)10-15-12(5)14/h4,6-10H2,1-3,5H3
InChIKeyLJAZPLCYIZFZEK-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.09
Rot. Bonds8

About (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate

(4-ethoxy-4-ethyl-2-methylidenehexyl) acetate (PubChem CID 130375602) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate.

Molecular Properties

Compound Name(4-ethoxy-4-ethyl-2-methylidenehexyl) acetate
PubChem CID130375602
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(4-ethoxy-4-ethyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)CC(CC)(CC)OCC
InChIInChI=1S/C13H24O3/c1-6-13(7-2,16-8-3)9-11(4)10-15-12(5)14/h4,6-10H2,1-3,5H3
InChIKeyLJAZPLCYIZFZEK-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate?
The IUPAC name of (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate (CID 130375602) is (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate.
What is the SMILES notation for (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate?
The canonical SMILES for (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate is C=C(COC(C)=O)CC(CC)(CC)OCC.
What is the InChIKey of (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate?
The InChIKey is LJAZPLCYIZFZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-13(7-2,16-8-3)9-11(4)10-15-12(5)14/h4,6-10H2,1-3,5H3.
What are the key properties of (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate?
(4-ethoxy-4-ethyl-2-methylidenehexyl) acetate has a molecular weight of 228.33 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-ethyl-2-methylidenehexyl) acetate is sourced from PubChem (CID 130375602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).