ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate

C11H20O3 — CID 101434195

IUPACethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate
SMILESC/C=C(\CC)[C@@H](C)[C@@H](O)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-5-9(6-2)8(4)10(12)11(13)14-7-3/h5,8,10,12H,6-7H2,1-4H3/b9-5+/t8-,10-/m1/s1
InChIKeyOTQHMHUUCLJDKC-QCHKVSTKSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds5

About ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate

ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate (PubChem CID 101434195) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate
PubChem CID101434195
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate
SMILESC/C=C(\CC)[C@@H](C)[C@@H](O)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-5-9(6-2)8(4)10(12)11(13)14-7-3/h5,8,10,12H,6-7H2,1-4H3/b9-5+/t8-,10-/m1/s1
InChIKeyOTQHMHUUCLJDKC-QCHKVSTKSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-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 (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate?
The IUPAC name of ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate (CID 101434195) is ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate.
What is the SMILES notation for ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate?
The canonical SMILES for ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate is C/C=C(\CC)[C@@H](C)[C@@H](O)C(=O)OCC.
What is the InChIKey of ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate?
The InChIKey is OTQHMHUUCLJDKC-QCHKVSTKSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-9(6-2)8(4)10(12)11(13)14-7-3/h5,8,10,12H,6-7H2,1-4H3/b9-5+/t8-,10-/m1/s1.
What are the key properties of ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate?
ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,3R)-4-ethyl-2-hydroxy-3-methylhex-4-enoate is sourced from PubChem (CID 101434195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).