ethyl (5S)-5-acetyloxy-6-oxohexanoate

C10H16O5 — CID 129054213

IUPACethyl (5S)-5-acetyloxy-6-oxohexanoate
SMILESCCOC(=O)CCC[C@@H](C=O)OC(C)=O
InChIInChI=1S/C10H16O5/c1-3-14-10(13)6-4-5-9(7-11)15-8(2)12/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyXBMWITALAJOFHP-VIFPVBQESA-N
MW216.23 g/mol
LogP0.85
Rot. Bonds7

About ethyl (5S)-5-acetyloxy-6-oxohexanoate

ethyl (5S)-5-acetyloxy-6-oxohexanoate (PubChem CID 129054213) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl (5S)-5-acetyloxy-6-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-acetyloxy-6-oxohexanoate
PubChem CID129054213
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl (5S)-5-acetyloxy-6-oxohexanoate
SMILESCCOC(=O)CCC[C@@H](C=O)OC(C)=O
InChIInChI=1S/C10H16O5/c1-3-14-10(13)6-4-5-9(7-11)15-8(2)12/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyXBMWITALAJOFHP-VIFPVBQESA-N
XLogP0.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-acetyloxy-6-oxohexanoate?
The IUPAC name of ethyl (5S)-5-acetyloxy-6-oxohexanoate (CID 129054213) is ethyl (5S)-5-acetyloxy-6-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-acetyloxy-6-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-acetyloxy-6-oxohexanoate is CCOC(=O)CCC[C@@H](C=O)OC(C)=O.
What is the InChIKey of ethyl (5S)-5-acetyloxy-6-oxohexanoate?
The InChIKey is XBMWITALAJOFHP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O5/c1-3-14-10(13)6-4-5-9(7-11)15-8(2)12/h7,9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (5S)-5-acetyloxy-6-oxohexanoate?
ethyl (5S)-5-acetyloxy-6-oxohexanoate has a molecular weight of 216.23 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-acetyloxy-6-oxohexanoate is sourced from PubChem (CID 129054213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).