ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate

C13H20O5 — CID 135221808

IUPACethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate
SMILESCCCC(=O)C(OC(=O)CC1CC1)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-3-5-10(14)12(13(16)17-4-2)18-11(15)8-9-6-7-9/h9,12H,3-8H2,1-2H3
InChIKeyLKFKODZJJOGJOW-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.63
Rot. Bonds8

About ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate

ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate (PubChem CID 135221808) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate
PubChem CID135221808
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate
SMILESCCCC(=O)C(OC(=O)CC1CC1)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-3-5-10(14)12(13(16)17-4-2)18-11(15)8-9-6-7-9/h9,12H,3-8H2,1-2H3
InChIKeyLKFKODZJJOGJOW-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.63
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

ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate
CID 165473914
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
diethyl 2-butanoylpropanedioate
CID 13467795
diethyl 3-butanoylpentanedioate
CID 176850619
ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate
CID 125472006
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 3-[(4-ethylcyclohexyl)methylamino]propanoate
CID 54880898
ethyl 2-(4-prop-2-enylcyclohexyl)acetate
CID 89472943
ethyl 2-(2-cyclopropyl-2-oxoethyl)-3-oxohexanoate
CID 165473844
4,6-dioxononan-5-yl acetate
CID 87584146
ethyl 2-amino-3-oxohexanoate
CID 11252792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate?
The IUPAC name of ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate (CID 135221808) is ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate.
What is the SMILES notation for ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate?
The canonical SMILES for ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate is CCCC(=O)C(OC(=O)CC1CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate?
The InChIKey is LKFKODZJJOGJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-5-10(14)12(13(16)17-4-2)18-11(15)8-9-6-7-9/h9,12H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate?
ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate has a molecular weight of 256.30 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate is sourced from PubChem (CID 135221808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).