methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate

C11H18O4 — CID 103987726

IUPACmethyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
SMILESCCC(C(=O)CC1CCOC1)C(=O)OC
InChIInChI=1S/C11H18O4/c1-3-9(11(13)14-2)10(12)6-8-4-5-15-7-8/h8-9H,3-7H2,1-2H3
InChIKeyKAXAIMUPFDVBRO-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.18
Rot. Bonds5

About methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate

methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate (PubChem CID 103987726) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
PubChem CID103987726
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
SMILESCCC(C(=O)CC1CCOC1)C(=O)OC
InChIInChI=1S/C11H18O4/c1-3-9(11(13)14-2)10(12)6-8-4-5-15-7-8/h8-9H,3-7H2,1-2H3
InChIKeyKAXAIMUPFDVBRO-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-(oxolan-3-yl)pentan-2-one
CID 103986310
methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
CID 103242537
methyl 2-(oxolan-3-ylmethylamino)hexanoate
CID 103868431
1-amino-3-(oxolan-3-yl)propan-2-one;ethanol;hydrazine;methyl 2-(oxolan-3-yl)acetate;hydrate
CID 157218745
fluoro 2-(oxolan-3-yl)acetate
CID 176972898
methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate
CID 62395274
methyl (2R)-2-amino-4-(oxan-4-yl)butanoate
CID 27282389
methyl 2-(oxan-3-ylmethylamino)butanoate
CID 115353202
methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
CID 115253236
methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate
CID 114131415
1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate
CID 153432683
methyl 4,4-dimethyl-3-oxo-2-[2-oxo-2-(oxolan-3-yl)ethyl]pentanoate
CID 165483528

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate?
The IUPAC name of methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate (CID 103987726) is methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate.
What is the SMILES notation for methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate?
The canonical SMILES for methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate is CCC(C(=O)CC1CCOC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate?
The InChIKey is KAXAIMUPFDVBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-9(11(13)14-2)10(12)6-8-4-5-15-7-8/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate?
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate has a molecular weight of 214.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate is sourced from PubChem (CID 103987726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).