ethyl (4R)-4-formyl-2-methylideneoctanoate

C12H20O3 — CID 135005416

IUPACethyl (4R)-4-formyl-2-methylideneoctanoate
SMILESC=C(C[C@H](C=O)CCCC)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-4-6-7-11(9-13)8-10(3)12(14)15-5-2/h9,11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyCIELWWQIBHNMOL-LLVKDONJSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds8

About ethyl (4R)-4-formyl-2-methylideneoctanoate

ethyl (4R)-4-formyl-2-methylideneoctanoate (PubChem CID 135005416) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (4R)-4-formyl-2-methylideneoctanoate.

Molecular Properties

Compound Nameethyl (4R)-4-formyl-2-methylideneoctanoate
PubChem CID135005416
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (4R)-4-formyl-2-methylideneoctanoate
SMILESC=C(C[C@H](C=O)CCCC)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-4-6-7-11(9-13)8-10(3)12(14)15-5-2/h9,11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyCIELWWQIBHNMOL-LLVKDONJSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4R)-4-formyl-2-methylideneoctanoate 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 (4R)-4-formyl-2-methylideneoctanoate?
The IUPAC name of ethyl (4R)-4-formyl-2-methylideneoctanoate (CID 135005416) is ethyl (4R)-4-formyl-2-methylideneoctanoate.
What is the SMILES notation for ethyl (4R)-4-formyl-2-methylideneoctanoate?
The canonical SMILES for ethyl (4R)-4-formyl-2-methylideneoctanoate is C=C(C[C@H](C=O)CCCC)C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-formyl-2-methylideneoctanoate?
The InChIKey is CIELWWQIBHNMOL-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-7-11(9-13)8-10(3)12(14)15-5-2/h9,11H,3-8H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (4R)-4-formyl-2-methylideneoctanoate?
ethyl (4R)-4-formyl-2-methylideneoctanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-formyl-2-methylideneoctanoate is sourced from PubChem (CID 135005416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).