butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate

C11H16O4 — CID 146162649

IUPACbutyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C=C(C)C(=O)O1
InChIInChI=1S/C11H16O4/c1-3-4-5-14-10(12)7-9-6-8(2)11(13)15-9/h6,9H,3-5,7H2,1-2H3/t9-/m1/s1
InChIKeyFJQRBGCOCQTROJ-SECBINFHSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds5

About butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate

butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate (PubChem CID 146162649) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate
PubChem CID146162649
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namebutyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C=C(C)C(=O)O1
InChIInChI=1S/C11H16O4/c1-3-4-5-14-10(12)7-9-6-8(2)11(13)15-9/h6,9H,3-5,7H2,1-2H3/t9-/m1/s1
InChIKeyFJQRBGCOCQTROJ-SECBINFHSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate?
The IUPAC name of butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate (CID 146162649) is butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate?
The canonical SMILES for butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate is CCCCOC(=O)C[C@H]1C=C(C)C(=O)O1.
What is the InChIKey of butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate?
The InChIKey is FJQRBGCOCQTROJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-14-10(12)7-9-6-8(2)11(13)15-9/h6,9H,3-5,7H2,1-2H3/t9-/m1/s1.
What are the key properties of butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate?
butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]acetate is sourced from PubChem (CID 146162649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).