ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane

C13H22O6 — CID 21193727

IUPACethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.CCOC(=O)CC(=O)CC(O)OC
InChIInChI=1S/C8H14O5.C5H8O/c1-3-13-8(11)5-6(9)4-7(10)12-2;1-2-5-3-4(1)6-5/h7,10H,3-5H2,1-2H3;4-5H,1-3H2
InChIKeyYPUJVKYNAJSNRP-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.80
Rot. Bonds6

About ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane

ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane (PubChem CID 21193727) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Nameethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane
PubChem CID21193727
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nameethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.CCOC(=O)CC(=O)CC(O)OC
InChIInChI=1S/C8H14O5.C5H8O/c1-3-13-8(11)5-6(9)4-7(10)12-2;1-2-5-3-4(1)6-5/h7,10H,3-5H2,1-2H3;4-5H,1-3H2
InChIKeyYPUJVKYNAJSNRP-UHFFFAOYSA-N
XLogP0.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methoxy-3-oxohexanoate
CID 58193892
2-amino-6-ethoxy-4,6-dioxohexanoic acid
CID 58922019
ethyl 5-(oxan-2-yloxy)-3-oxohexanoate
CID 14279639
ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate
CID 80720435
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one
CID 157281866
ethyl 4-(oxan-4-yloxy)-3-oxobutanoate
CID 21253091
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate
CID 87378301
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
CID 119097783
CID 119097783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane?
The IUPAC name of ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane (CID 21193727) is ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane?
The canonical SMILES for ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane is C1CC2CC1O2.CCOC(=O)CC(=O)CC(O)OC.
What is the InChIKey of ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane?
The InChIKey is YPUJVKYNAJSNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.C5H8O/c1-3-13-8(11)5-6(9)4-7(10)12-2;1-2-5-3-4(1)6-5/h7,10H,3-5H2,1-2H3;4-5H,1-3H2.
What are the key properties of ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane?
ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane has a molecular weight of 274.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-5-methoxy-3-oxopentanoate;5-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 21193727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).