prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate

C11H14O3 — CID 135042518

IUPACprop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate
SMILESC=CCC[C@H](O)C#CC(=O)OCC=C
InChIInChI=1S/C11H14O3/c1-3-5-6-10(12)7-8-11(13)14-9-4-2/h3-4,10,12H,1-2,5-6,9H2/t10-/m0/s1
InChIKeyJTBXYPZYMMTIIU-JTQLQIEISA-N
MW194.23 g/mol
LogP1.05
Rot. Bonds5

About prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate

prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate (PubChem CID 135042518) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate
PubChem CID135042518
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameprop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate
SMILESC=CCC[C@H](O)C#CC(=O)OCC=C
InChIInChI=1S/C11H14O3/c1-3-5-6-10(12)7-8-11(13)14-9-4-2/h3-4,10,12H,1-2,5-6,9H2/t10-/m0/s1
InChIKeyJTBXYPZYMMTIIU-JTQLQIEISA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate?
The IUPAC name of prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate (CID 135042518) is prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate.
What is the SMILES notation for prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate?
The canonical SMILES for prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate is C=CCC[C@H](O)C#CC(=O)OCC=C.
What is the InChIKey of prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate?
The InChIKey is JTBXYPZYMMTIIU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14O3/c1-3-5-6-10(12)7-8-11(13)14-9-4-2/h3-4,10,12H,1-2,5-6,9H2/t10-/m0/s1.
What are the key properties of prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate?
prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate has a molecular weight of 194.23 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-4-hydroxyoct-7-en-2-ynoate is sourced from PubChem (CID 135042518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).