(E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol

C13H18O3 — CID 53317967

IUPAC(E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol
SMILESCCC/C=C/C(O)C#CC#C[C@@H](O)[C@H](C)O
InChIInChI=1S/C13H18O3/c1-3-4-5-8-12(15)9-6-7-10-13(16)11(2)14/h5,8,11-16H,3-4H2,1-2H3/b8-5+/t11-,12?,13+/m0/s1
InChIKeyREGOORXTKQVNOO-XWRSLROKSA-N
MW222.28 g/mol
LogP0.45
Rot. Bonds4

About (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol

(E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol (PubChem CID 53317967) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol.

Molecular Properties

Compound Name(E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol
PubChem CID53317967
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol
SMILESCCC/C=C/C(O)C#CC#C[C@@H](O)[C@H](C)O
InChIInChI=1S/C13H18O3/c1-3-4-5-8-12(15)9-6-7-10-13(16)11(2)14/h5,8,11-16H,3-4H2,1-2H3/b8-5+/t11-,12?,13+/m0/s1
InChIKeyREGOORXTKQVNOO-XWRSLROKSA-N
XLogP0.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol?
The IUPAC name of (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol (CID 53317967) is (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol.
What is the SMILES notation for (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol?
The canonical SMILES for (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol is CCC/C=C/C(O)C#CC#C[C@@H](O)[C@H](C)O.
What is the InChIKey of (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol?
The InChIKey is REGOORXTKQVNOO-XWRSLROKSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-8-12(15)9-6-7-10-13(16)11(2)14/h5,8,11-16H,3-4H2,1-2H3/b8-5+/t11-,12?,13+/m0/s1.
What are the key properties of (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol?
(E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol has a molecular weight of 222.28 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-tridec-9-en-4,6-diyne-2,3,8-triol is sourced from PubChem (CID 53317967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).