1-oxoheptan-2-yl acetate

C9H16O3 — CID 13095249

IUPAC1-oxoheptan-2-yl acetate
SMILESCCCCCC(C=O)OC(C)=O
InChIInChI=1S/C9H16O3/c1-3-4-5-6-9(7-10)12-8(2)11/h7,9H,3-6H2,1-2H3
InChIKeyWFLFUADTXULQFY-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds6

About 1-oxoheptan-2-yl acetate

1-oxoheptan-2-yl acetate (PubChem CID 13095249) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-oxoheptan-2-yl acetate.

Molecular Properties

Compound Name1-oxoheptan-2-yl acetate
PubChem CID13095249
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-oxoheptan-2-yl acetate
SMILESCCCCCC(C=O)OC(C)=O
InChIInChI=1S/C9H16O3/c1-3-4-5-6-9(7-10)12-8(2)11/h7,9H,3-6H2,1-2H3
InChIKeyWFLFUADTXULQFY-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxoheptan-2-yl acetate?
The IUPAC name of 1-oxoheptan-2-yl acetate (CID 13095249) is 1-oxoheptan-2-yl acetate.
What is the SMILES notation for 1-oxoheptan-2-yl acetate?
The canonical SMILES for 1-oxoheptan-2-yl acetate is CCCCCC(C=O)OC(C)=O.
What is the InChIKey of 1-oxoheptan-2-yl acetate?
The InChIKey is WFLFUADTXULQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-6-9(7-10)12-8(2)11/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-oxoheptan-2-yl acetate?
1-oxoheptan-2-yl acetate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxoheptan-2-yl acetate is sourced from PubChem (CID 13095249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).