diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate

C15H22O7 — CID 11120594

IUPACdiethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCC1(C(C)=O)CCOC1=O)C(=O)OCC
InChIInChI=1S/C15H22O7/c1-4-20-12(17)11(13(18)21-5-2)6-7-15(10(3)16)8-9-22-14(15)19/h11H,4-9H2,1-3H3
InChIKeyBOHMMWLPIHXCSW-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.03
Rot. Bonds8

About diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate

diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate (PubChem CID 11120594) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate
PubChem CID11120594
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namediethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCC1(C(C)=O)CCOC1=O)C(=O)OCC
InChIInChI=1S/C15H22O7/c1-4-20-12(17)11(13(18)21-5-2)6-7-15(10(3)16)8-9-22-14(15)19/h11H,4-9H2,1-3H3
InChIKeyBOHMMWLPIHXCSW-UHFFFAOYSA-N
XLogP1.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
3-butyl-N-carbamothioyl-2-oxooxolane-3-carboxamide
CID 4038227
diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
CID 131876842
3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one
CID 103343579
(3S)-3-[(1S)-1-hydroxyethyl]-3-propyloxolan-2-one
CID 101174339
3-amino-3-pentyloxolan-2-one
CID 174336669
3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one
CID 103343809
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
3-acetyl-3-chloro(2,3-13C2)oxolan-2-one
CID 169432612
3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one
CID 103343631

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate (CID 11120594) is diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate is CCOC(=O)C(CCC1(C(C)=O)CCOC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate?
The InChIKey is BOHMMWLPIHXCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-4-20-12(17)11(13(18)21-5-2)6-7-15(10(3)16)8-9-22-14(15)19/h11H,4-9H2,1-3H3.
What are the key properties of diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate?
diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate has a molecular weight of 314.33 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate is sourced from PubChem (CID 11120594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).