(3-methyl-6-oxohexyl) acetate

C9H16O3 — CID 3019722

IUPAC(3-methyl-6-oxohexyl) acetate
SMILESCC(=O)OCCC(C)CCC=O
InChIInChI=1S/C9H16O3/c1-8(4-3-6-10)5-7-12-9(2)11/h6,8H,3-5,7H2,1-2H3
InChIKeyRGZPPOVGSPGORM-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds6

About (3-methyl-6-oxohexyl) acetate

(3-methyl-6-oxohexyl) acetate (PubChem CID 3019722) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3-methyl-6-oxohexyl) acetate.

Molecular Properties

Compound Name(3-methyl-6-oxohexyl) acetate
PubChem CID3019722
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3-methyl-6-oxohexyl) acetate
SMILESCC(=O)OCCC(C)CCC=O
InChIInChI=1S/C9H16O3/c1-8(4-3-6-10)5-7-12-9(2)11/h6,8H,3-5,7H2,1-2H3
InChIKeyRGZPPOVGSPGORM-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'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-6-oxohexyl) acetate?
The IUPAC name of (3-methyl-6-oxohexyl) acetate (CID 3019722) is (3-methyl-6-oxohexyl) acetate.
What is the SMILES notation for (3-methyl-6-oxohexyl) acetate?
The canonical SMILES for (3-methyl-6-oxohexyl) acetate is CC(=O)OCCC(C)CCC=O.
What is the InChIKey of (3-methyl-6-oxohexyl) acetate?
The InChIKey is RGZPPOVGSPGORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(4-3-6-10)5-7-12-9(2)11/h6,8H,3-5,7H2,1-2H3.
What are the key properties of (3-methyl-6-oxohexyl) acetate?
(3-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 (3-methyl-6-oxohexyl) acetate is sourced from PubChem (CID 3019722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).