(5-methyl-6-oxohexyl) acetate

C9H16O3 — CID 86214759

IUPAC(5-methyl-6-oxohexyl) acetate
SMILESCC(=O)OCCCCC(C)C=O
InChIInChI=1S/C9H16O3/c1-8(7-10)5-3-4-6-12-9(2)11/h7-8H,3-6H2,1-2H3
InChIKeyXOQKXDHQBMIMAK-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds6

About (5-methyl-6-oxohexyl) acetate

(5-methyl-6-oxohexyl) acetate (PubChem CID 86214759) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (5-methyl-6-oxohexyl) acetate.

Molecular Properties

Compound Name(5-methyl-6-oxohexyl) acetate
PubChem CID86214759
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(5-methyl-6-oxohexyl) acetate
SMILESCC(=O)OCCCCC(C)C=O
InChIInChI=1S/C9H16O3/c1-8(7-10)5-3-4-6-12-9(2)11/h7-8H,3-6H2,1-2H3
InChIKeyXOQKXDHQBMIMAK-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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 (5-methyl-6-oxohexyl) acetate?
The IUPAC name of (5-methyl-6-oxohexyl) acetate (CID 86214759) is (5-methyl-6-oxohexyl) acetate.
What is the SMILES notation for (5-methyl-6-oxohexyl) acetate?
The canonical SMILES for (5-methyl-6-oxohexyl) acetate is CC(=O)OCCCCC(C)C=O.
What is the InChIKey of (5-methyl-6-oxohexyl) acetate?
The InChIKey is XOQKXDHQBMIMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(7-10)5-3-4-6-12-9(2)11/h7-8H,3-6H2,1-2H3.
What are the key properties of (5-methyl-6-oxohexyl) acetate?
(5-methyl-6-oxohexyl) acetate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-6-oxohexyl) acetate is sourced from PubChem (CID 86214759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).