ethyl 5-(oxan-2-yloxy)-3-oxohexanoate

C13H22O5 — CID 14279639

IUPACethyl 5-(oxan-2-yloxy)-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(C)OC1CCCCO1
InChIInChI=1S/C13H22O5/c1-3-16-12(15)9-11(14)8-10(2)18-13-6-4-5-7-17-13/h10,13H,3-9H2,1-2H3
InChIKeyFQBCGIVYOJQDIC-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds7

About ethyl 5-(oxan-2-yloxy)-3-oxohexanoate

ethyl 5-(oxan-2-yloxy)-3-oxohexanoate (PubChem CID 14279639) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 5-(oxan-2-yloxy)-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-(oxan-2-yloxy)-3-oxohexanoate
PubChem CID14279639
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 5-(oxan-2-yloxy)-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(C)OC1CCCCO1
InChIInChI=1S/C13H22O5/c1-3-16-12(15)9-11(14)8-10(2)18-13-6-4-5-7-17-13/h10,13H,3-9H2,1-2H3
InChIKeyFQBCGIVYOJQDIC-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(oxan-2-yloxy)butanoic acid
CID 14279636
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
2-butan-2-yloxyoxane
CID 559028
ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
CID 22913388
2-(oxan-2-yloxy)propylhydrazine
CID 175028715
1,1-dideuterio-2-(oxan-2-yloxy)propan-1-ol
CID 169284168
(3R)-3-[(2R)-oxan-2-yl]oxybutan-1-amine
CID 98010101
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
2-(oxan-2-yloxy)propanoic acid
CID 542280
ethyl 3-[6-(acetyloxymethyl)oxan-2-yl]oxybutanoate
CID 135130509
[(2R,3S)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 90284220
(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
CID 11506704

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(oxan-2-yloxy)-3-oxohexanoate?
The IUPAC name of ethyl 5-(oxan-2-yloxy)-3-oxohexanoate (CID 14279639) is ethyl 5-(oxan-2-yloxy)-3-oxohexanoate.
What is the SMILES notation for ethyl 5-(oxan-2-yloxy)-3-oxohexanoate?
The canonical SMILES for ethyl 5-(oxan-2-yloxy)-3-oxohexanoate is CCOC(=O)CC(=O)CC(C)OC1CCCCO1.
What is the InChIKey of ethyl 5-(oxan-2-yloxy)-3-oxohexanoate?
The InChIKey is FQBCGIVYOJQDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-16-12(15)9-11(14)8-10(2)18-13-6-4-5-7-17-13/h10,13H,3-9H2,1-2H3.
What are the key properties of ethyl 5-(oxan-2-yloxy)-3-oxohexanoate?
ethyl 5-(oxan-2-yloxy)-3-oxohexanoate has a molecular weight of 258.31 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(oxan-2-yloxy)-3-oxohexanoate is sourced from PubChem (CID 14279639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).