(7,7-dimethoxy-6-oxoheptyl) acetate

C11H20O5 — CID 101457017

IUPAC(7,7-dimethoxy-6-oxoheptyl) acetate
SMILESCOC(OC)C(=O)CCCCCOC(C)=O
InChIInChI=1S/C11H20O5/c1-9(12)16-8-6-4-5-7-10(13)11(14-2)15-3/h11H,4-8H2,1-3H3
InChIKeyREZVZEVPRRGGEO-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.30
Rot. Bonds9

About (7,7-dimethoxy-6-oxoheptyl) acetate

(7,7-dimethoxy-6-oxoheptyl) acetate (PubChem CID 101457017) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (7,7-dimethoxy-6-oxoheptyl) acetate.

Molecular Properties

Compound Name(7,7-dimethoxy-6-oxoheptyl) acetate
PubChem CID101457017
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(7,7-dimethoxy-6-oxoheptyl) acetate
SMILESCOC(OC)C(=O)CCCCCOC(C)=O
InChIInChI=1S/C11H20O5/c1-9(12)16-8-6-4-5-7-10(13)11(14-2)15-3/h11H,4-8H2,1-3H3
InChIKeyREZVZEVPRRGGEO-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-6-oxoheptyl) acetate?
The IUPAC name of (7,7-dimethoxy-6-oxoheptyl) acetate (CID 101457017) is (7,7-dimethoxy-6-oxoheptyl) acetate.
What is the SMILES notation for (7,7-dimethoxy-6-oxoheptyl) acetate?
The canonical SMILES for (7,7-dimethoxy-6-oxoheptyl) acetate is COC(OC)C(=O)CCCCCOC(C)=O.
What is the InChIKey of (7,7-dimethoxy-6-oxoheptyl) acetate?
The InChIKey is REZVZEVPRRGGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-9(12)16-8-6-4-5-7-10(13)11(14-2)15-3/h11H,4-8H2,1-3H3.
What are the key properties of (7,7-dimethoxy-6-oxoheptyl) acetate?
(7,7-dimethoxy-6-oxoheptyl) acetate has a molecular weight of 232.28 g/mol, XLogP of 1.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethoxy-6-oxoheptyl) acetate is sourced from PubChem (CID 101457017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).