(3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol

C13H16O4 — CID 132506000

IUPAC(3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol
SMILESC/C=C/C#CC#C[C@@H](O)[C@@H](O)/C=C\C(O)CO
InChIInChI=1S/C13H16O4/c1-2-3-4-5-6-7-12(16)13(17)9-8-11(15)10-14/h2-3,8-9,11-17H,10H2,1H3/b3-2+,9-8-/t11?,12-,13+/m1/s1
InChIKeyLOSDVGUAIPSNJO-ITXWOOGRSA-N
MW236.27 g/mol
LogP-0.80
Rot. Bonds4

About (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol

(3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol (PubChem CID 132506000) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol.

Molecular Properties

Compound Name(3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol
PubChem CID132506000
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol
SMILESC/C=C/C#CC#C[C@@H](O)[C@@H](O)/C=C\C(O)CO
InChIInChI=1S/C13H16O4/c1-2-3-4-5-6-7-12(16)13(17)9-8-11(15)10-14/h2-3,8-9,11-17H,10H2,1H3/b3-2+,9-8-/t11?,12-,13+/m1/s1
InChIKeyLOSDVGUAIPSNJO-ITXWOOGRSA-N
XLogP-0.80
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol
CID 132505998
(3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol
CID 163034432
(3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol
CID 131751511
(2R,5R)-hex-3-ene-1,2,5,6-tetrol
CID 88508901
pent-3-ene-1,2-diol;hydrochloride
CID 141276135
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
CID 162944363
(E,2S)-hept-5-en-3-yn-2-ol
CID 85470640
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
tridec-11-en-3,5,7,9-tetrayne-1,2,13-triol
CID 162872324
acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol
CID 71367022
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol
CID 10383892
[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
CID 163190035

Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol?
The IUPAC name of (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol (CID 132506000) is (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol.
What is the SMILES notation for (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol?
The canonical SMILES for (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol is C/C=C/C#CC#C[C@@H](O)[C@@H](O)/C=C\C(O)CO.
What is the InChIKey of (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol?
The InChIKey is LOSDVGUAIPSNJO-ITXWOOGRSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-3-4-5-6-7-12(16)13(17)9-8-11(15)10-14/h2-3,8-9,11-17H,10H2,1H3/b3-2+,9-8-/t11?,12-,13+/m1/s1.
What are the key properties of (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol?
(3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol has a molecular weight of 236.27 g/mol, XLogP of -0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol is sourced from PubChem (CID 132506000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).