ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate

C12H20O4 — CID 65328489

IUPACethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)C1CCCO1)C(C)C
InChIInChI=1S/C12H20O4/c1-4-15-12(14)10(8(2)3)11(13)9-6-5-7-16-9/h8-10H,4-7H2,1-3H3
InChIKeyQNPCRPGXHLWYMI-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.57
Rot. Bonds5

About ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate

ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate (PubChem CID 65328489) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate
PubChem CID65328489
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)C1CCCO1)C(C)C
InChIInChI=1S/C12H20O4/c1-4-15-12(14)10(8(2)3)11(13)9-6-5-7-16-9/h8-10H,4-7H2,1-3H3
InChIKeyQNPCRPGXHLWYMI-UHFFFAOYSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate
CID 40787289
ethyl (2R)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pentanoate
CID 95346669
3-amino-2-(aminomethyl)-1-(oxolan-2-yl)propan-1-one
CID 57256663
(2S)-N-ethoxyoxolane-2-carboxamide
CID 103872070
diethyl carbonate;2-methyloxolane
CID 174662331
butan-2-yl oxolane-2-carboxylate
CID 134916565
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
ethyl (2R,3S)-2-propan-2-yloxane-3-carboxylate
CID 98010252
ethyl 3-oxo-2-(oxolan-2-yl)butanoate
CID 14416095
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
ethyl 2-[hydroxy(oxolan-2-yl)methyl]butanoate
CID 82837689
methyl 3-methyl-2-(oxolane-2-carbonylamino)butanoate
CID 19010953

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate (CID 65328489) is ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate is CCOC(=O)C(C(=O)C1CCCO1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate?
The InChIKey is QNPCRPGXHLWYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-15-12(14)10(8(2)3)11(13)9-6-5-7-16-9/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate?
ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate has a molecular weight of 228.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate is sourced from PubChem (CID 65328489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).