[(2S)-8-oxooctan-2-yl] acetate

C10H18O3 — CID 72946999

IUPAC[(2S)-8-oxooctan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCCCCC=O
InChIInChI=1S/C10H18O3/c1-9(13-10(2)12)7-5-3-4-6-8-11/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyVZUFJQZIYAUNJL-VIFPVBQESA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds7

About [(2S)-8-oxooctan-2-yl] acetate

[(2S)-8-oxooctan-2-yl] acetate (PubChem CID 72946999) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is [(2S)-8-oxooctan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-8-oxooctan-2-yl] acetate
PubChem CID72946999
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name[(2S)-8-oxooctan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCCCCC=O
InChIInChI=1S/C10H18O3/c1-9(13-10(2)12)7-5-3-4-6-8-11/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyVZUFJQZIYAUNJL-VIFPVBQESA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.09
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 [(2S)-8-oxooctan-2-yl] acetate?
The IUPAC name of [(2S)-8-oxooctan-2-yl] acetate (CID 72946999) is [(2S)-8-oxooctan-2-yl] acetate.
What is the SMILES notation for [(2S)-8-oxooctan-2-yl] acetate?
The canonical SMILES for [(2S)-8-oxooctan-2-yl] acetate is CC(=O)O[C@@H](C)CCCCCC=O.
What is the InChIKey of [(2S)-8-oxooctan-2-yl] acetate?
The InChIKey is VZUFJQZIYAUNJL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18O3/c1-9(13-10(2)12)7-5-3-4-6-8-11/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of [(2S)-8-oxooctan-2-yl] acetate?
[(2S)-8-oxooctan-2-yl] acetate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-oxooctan-2-yl] acetate is sourced from PubChem (CID 72946999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).