ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate

C14H20O4 — CID 163066196

IUPACethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate
SMILESCCOC(=O)[C@@H](CC=C(C)C)CC1=CC(=O)OC1
InChIInChI=1S/C14H20O4/c1-4-17-14(16)12(6-5-10(2)3)7-11-8-13(15)18-9-11/h5,8,12H,4,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyIUKVKDVSDJSIKQ-LBPRGKRZSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds6

About ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate

ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate (PubChem CID 163066196) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate
PubChem CID163066196
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate
SMILESCCOC(=O)[C@@H](CC=C(C)C)CC1=CC(=O)OC1
InChIInChI=1S/C14H20O4/c1-4-17-14(16)12(6-5-10(2)3)7-11-8-13(15)18-9-11/h5,8,12H,4,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyIUKVKDVSDJSIKQ-LBPRGKRZSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate 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 ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate?
The IUPAC name of ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate (CID 163066196) is ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate.
What is the SMILES notation for ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate?
The canonical SMILES for ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate is CCOC(=O)[C@@H](CC=C(C)C)CC1=CC(=O)OC1.
What is the InChIKey of ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate?
The InChIKey is IUKVKDVSDJSIKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-14(16)12(6-5-10(2)3)7-11-8-13(15)18-9-11/h5,8,12H,4,6-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate?
ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate is sourced from PubChem (CID 163066196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).