(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate

C8H10O6 — CID 157036865

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC1COC(=O)O1
InChIInChI=1S/C8H10O6/c1-5(9)2-7(10)12-3-6-4-13-8(11)14-6/h6H,2-4H2,1H3
InChIKeyJCNWAPSJMIMFFD-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.04
Rot. Bonds4

About (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate

(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate (PubChem CID 157036865) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
PubChem CID157036865
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC1COC(=O)O1
InChIInChI=1S/C8H10O6/c1-5(9)2-7(10)12-3-6-4-13-8(11)14-6/h6H,2-4H2,1H3
InChIKeyJCNWAPSJMIMFFD-UHFFFAOYSA-N
XLogP0.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate
CID 158834493
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
ethane;(2-oxo-1,3-dioxolan-4-yl)methyl N-methylcarbamate
CID 145367345
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
CID 132917919
[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate
CID 159032301
2-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 22381518
acetic acid;4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 131738683

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate (CID 157036865) is (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate is CC(=O)CC(=O)OCC1COC(=O)O1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate?
The InChIKey is JCNWAPSJMIMFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-5(9)2-7(10)12-3-6-4-13-8(11)14-6/h6H,2-4H2,1H3.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate?
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate has a molecular weight of 202.16 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate is sourced from PubChem (CID 157036865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).