ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate

C9H12O5 — CID 59333783

IUPACethyl 2-oxo-2-(4-oxooxan-3-yl)acetate
SMILESCCOC(=O)C(=O)C1COCCC1=O
InChIInChI=1S/C9H12O5/c1-2-14-9(12)8(11)6-5-13-4-3-7(6)10/h6H,2-5H2,1H3
InChIKeyQMOCKDHJHSQMJF-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.28
Rot. Bonds3

About ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate

ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate (PubChem CID 59333783) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(4-oxooxan-3-yl)acetate
PubChem CID59333783
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameethyl 2-oxo-2-(4-oxooxan-3-yl)acetate
SMILESCCOC(=O)C(=O)C1COCCC1=O
InChIInChI=1S/C9H12O5/c1-2-14-9(12)8(11)6-5-13-4-3-7(6)10/h6H,2-5H2,1H3
InChIKeyQMOCKDHJHSQMJF-UHFFFAOYSA-N
XLogP-0.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(oxan-4-yl)-3-oxopropanoate
CID 23144053
Methyl 3-(oxan-4-yl)-3-oxopropanoate
CID 11694022
Ethyl 3-oxooxane-4-carboxylate
CID 21362493
Methyl 2-(4-oxooxan-3-yl)acetate
CID 84654377
Diethyl 2-butyl-3-oxobutanedioate
CID 251159
Ethyl 3-methyl-2,4-dioxohexanoate
CID 3017239
Methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate
CID 105455947
Ethyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate
CID 134497999
Diethyl 2-propionylsuccinate
CID 2801304
Methyl 4-methoxy-2-(1-methylacetonyl)-acetoacetate
CID 19871668
Diethyl 2-oxo-3-(2-oxopropyl)butanedioate
CID 260100
Butyl 2-(4-oxooxan-3-yl)acetate
CID 91416453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate (CID 59333783) is ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate is CCOC(=O)C(=O)C1COCCC1=O.
What is the InChIKey of ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate?
The InChIKey is QMOCKDHJHSQMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-14-9(12)8(11)6-5-13-4-3-7(6)10/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate?
ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate has a molecular weight of 200.19 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(4-oxooxan-3-yl)acetate is sourced from PubChem (CID 59333783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).