ethyl (4S)-4-hydroxynon-8-en-2-ynoate

C11H16O3 — CID 44551289

IUPACethyl (4S)-4-hydroxynon-8-en-2-ynoate
SMILESC=CCCC[C@H](O)C#CC(=O)OCC
InChIInChI=1S/C11H16O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3,10,12H,1,4-7H2,2H3/t10-/m0/s1
InChIKeyJAIFZKGDKVALJN-JTQLQIEISA-N
MW196.25 g/mol
LogP1.27
Rot. Bonds5

About ethyl (4S)-4-hydroxynon-8-en-2-ynoate

ethyl (4S)-4-hydroxynon-8-en-2-ynoate (PubChem CID 44551289) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (4S)-4-hydroxynon-8-en-2-ynoate.

Molecular Properties

Compound Nameethyl (4S)-4-hydroxynon-8-en-2-ynoate
PubChem CID44551289
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (4S)-4-hydroxynon-8-en-2-ynoate
SMILESC=CCCC[C@H](O)C#CC(=O)OCC
InChIInChI=1S/C11H16O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3,10,12H,1,4-7H2,2H3/t10-/m0/s1
InChIKeyJAIFZKGDKVALJN-JTQLQIEISA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (4S)-4-hydroxynon-8-en-2-ynoate 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 (4S)-4-hydroxynon-8-en-2-ynoate?
The IUPAC name of ethyl (4S)-4-hydroxynon-8-en-2-ynoate (CID 44551289) is ethyl (4S)-4-hydroxynon-8-en-2-ynoate.
What is the SMILES notation for ethyl (4S)-4-hydroxynon-8-en-2-ynoate?
The canonical SMILES for ethyl (4S)-4-hydroxynon-8-en-2-ynoate is C=CCCC[C@H](O)C#CC(=O)OCC.
What is the InChIKey of ethyl (4S)-4-hydroxynon-8-en-2-ynoate?
The InChIKey is JAIFZKGDKVALJN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3,10,12H,1,4-7H2,2H3/t10-/m0/s1.
What are the key properties of ethyl (4S)-4-hydroxynon-8-en-2-ynoate?
ethyl (4S)-4-hydroxynon-8-en-2-ynoate has a molecular weight of 196.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-hydroxynon-8-en-2-ynoate is sourced from PubChem (CID 44551289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).