(5-acetyl-6-oxoheptyl) acetate

C11H18O4 — CID 22059790

IUPAC(5-acetyl-6-oxoheptyl) acetate
SMILESCC(=O)OCCCCC(C(C)=O)C(C)=O
InChIInChI=1S/C11H18O4/c1-8(12)11(9(2)13)6-4-5-7-15-10(3)14/h11H,4-7H2,1-3H3
InChIKeyCBAQHQRSUAOXRW-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.51
Rot. Bonds7

About (5-acetyl-6-oxoheptyl) acetate

(5-acetyl-6-oxoheptyl) acetate (PubChem CID 22059790) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (5-acetyl-6-oxoheptyl) acetate.

Molecular Properties

Compound Name(5-acetyl-6-oxoheptyl) acetate
PubChem CID22059790
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(5-acetyl-6-oxoheptyl) acetate
SMILESCC(=O)OCCCCC(C(C)=O)C(C)=O
InChIInChI=1S/C11H18O4/c1-8(12)11(9(2)13)6-4-5-7-15-10(3)14/h11H,4-7H2,1-3H3
InChIKeyCBAQHQRSUAOXRW-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-6-oxoheptyl) acetate?
The IUPAC name of (5-acetyl-6-oxoheptyl) acetate (CID 22059790) is (5-acetyl-6-oxoheptyl) acetate.
What is the SMILES notation for (5-acetyl-6-oxoheptyl) acetate?
The canonical SMILES for (5-acetyl-6-oxoheptyl) acetate is CC(=O)OCCCCC(C(C)=O)C(C)=O.
What is the InChIKey of (5-acetyl-6-oxoheptyl) acetate?
The InChIKey is CBAQHQRSUAOXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(12)11(9(2)13)6-4-5-7-15-10(3)14/h11H,4-7H2,1-3H3.
What are the key properties of (5-acetyl-6-oxoheptyl) acetate?
(5-acetyl-6-oxoheptyl) acetate has a molecular weight of 214.26 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-6-oxoheptyl) acetate is sourced from PubChem (CID 22059790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).