methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate

C9H12O5 — CID 54577624

IUPACmethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate
SMILESCOC(=O)C(=O)/C=C1\COC(C)(C)O1
InChIInChI=1S/C9H12O5/c1-9(2)13-5-6(14-9)4-7(10)8(11)12-3/h4H,5H2,1-3H3/b6-4+
InChIKeyOXATZMLRFPCUDY-GQCTYLIASA-N
MW200.19 g/mol
LogP0.40
Rot. Bonds2

About methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate

methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate (PubChem CID 54577624) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate
PubChem CID54577624
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate
SMILESCOC(=O)C(=O)/C=C1\COC(C)(C)O1
InChIInChI=1S/C9H12O5/c1-9(2)13-5-6(14-9)4-7(10)8(11)12-3/h4H,5H2,1-3H3/b6-4+
InChIKeyOXATZMLRFPCUDY-GQCTYLIASA-N
XLogP0.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate?
The IUPAC name of methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate (CID 54577624) is methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate.
What is the SMILES notation for methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate?
The canonical SMILES for methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate is COC(=O)C(=O)/C=C1\COC(C)(C)O1.
What is the InChIKey of methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate?
The InChIKey is OXATZMLRFPCUDY-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12O5/c1-9(2)13-5-6(14-9)4-7(10)8(11)12-3/h4H,5H2,1-3H3/b6-4+.
What are the key properties of methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate?
methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate has a molecular weight of 200.19 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate is sourced from PubChem (CID 54577624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).