ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate

C11H18O5 — CID 13425321

IUPACethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-4-14-10(13)6-8(12)5-9-7-15-11(2,3)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyFYPUDLJOWFUKLP-VIFPVBQESA-N
MW230.26 g/mol
LogP1.05
Rot. Bonds5

About ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate

ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate (PubChem CID 13425321) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate
PubChem CID13425321
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-4-14-10(13)6-8(12)5-9-7-15-11(2,3)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyFYPUDLJOWFUKLP-VIFPVBQESA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.05
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 ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate (CID 13425321) is ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate is CCOC(=O)CC(=O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate?
The InChIKey is FYPUDLJOWFUKLP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18O5/c1-4-14-10(13)6-8(12)5-9-7-15-11(2,3)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate?
ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate has a molecular weight of 230.26 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate is sourced from PubChem (CID 13425321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).