(7,7-dimethoxy-2-oxoheptan-3-yl) acetate

C11H20O5 — CID 10609604

IUPAC(7,7-dimethoxy-2-oxoheptan-3-yl) acetate
SMILESCOC(CCCC(OC(C)=O)C(C)=O)OC
InChIInChI=1S/C11H20O5/c1-8(12)10(16-9(2)13)6-5-7-11(14-3)15-4/h10-11H,5-7H2,1-4H3
InChIKeyJDYSNGDOERHYGU-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.30
Rot. Bonds8

About (7,7-dimethoxy-2-oxoheptan-3-yl) acetate

(7,7-dimethoxy-2-oxoheptan-3-yl) acetate (PubChem CID 10609604) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (7,7-dimethoxy-2-oxoheptan-3-yl) acetate.

Molecular Properties

Compound Name(7,7-dimethoxy-2-oxoheptan-3-yl) acetate
PubChem CID10609604
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(7,7-dimethoxy-2-oxoheptan-3-yl) acetate
SMILESCOC(CCCC(OC(C)=O)C(C)=O)OC
InChIInChI=1S/C11H20O5/c1-8(12)10(16-9(2)13)6-5-7-11(14-3)15-4/h10-11H,5-7H2,1-4H3
InChIKeyJDYSNGDOERHYGU-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethoxy-2-oxoheptan-3-yl) acetate?
The IUPAC name of (7,7-dimethoxy-2-oxoheptan-3-yl) acetate (CID 10609604) is (7,7-dimethoxy-2-oxoheptan-3-yl) acetate.
What is the SMILES notation for (7,7-dimethoxy-2-oxoheptan-3-yl) acetate?
The canonical SMILES for (7,7-dimethoxy-2-oxoheptan-3-yl) acetate is COC(CCCC(OC(C)=O)C(C)=O)OC.
What is the InChIKey of (7,7-dimethoxy-2-oxoheptan-3-yl) acetate?
The InChIKey is JDYSNGDOERHYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-8(12)10(16-9(2)13)6-5-7-11(14-3)15-4/h10-11H,5-7H2,1-4H3.
What are the key properties of (7,7-dimethoxy-2-oxoheptan-3-yl) acetate?
(7,7-dimethoxy-2-oxoheptan-3-yl) acetate has a molecular weight of 232.28 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethoxy-2-oxoheptan-3-yl) acetate is sourced from PubChem (CID 10609604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).