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

C9H14O5 — CID 11117099

IUPACmethyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CC1(C)OCCO1
InChIInChI=1S/C9H14O5/c1-9(13-3-4-14-9)6-7(10)5-8(11)12-2/h3-6H2,1-2H3
InChIKeyHCAXVRXIFOLDLE-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.27
Rot. Bonds4

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

methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate (PubChem CID 11117099) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
PubChem CID11117099
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namemethyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CC1(C)OCCO1
InChIInChI=1S/C9H14O5/c1-9(13-3-4-14-9)6-7(10)5-8(11)12-2/h3-6H2,1-2H3
InChIKeyHCAXVRXIFOLDLE-UHFFFAOYSA-N
XLogP0.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.27
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate?
The IUPAC name of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate (CID 11117099) is methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate is COC(=O)CC(=O)CC1(C)OCCO1.
What is the InChIKey of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate?
The InChIKey is HCAXVRXIFOLDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(13-3-4-14-9)6-7(10)5-8(11)12-2/h3-6H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate?
methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate has a molecular weight of 202.21 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate is sourced from PubChem (CID 11117099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).