(2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol

C13H16O3 — CID 162872564

IUPAC(2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol
SMILESC=C[C@H](O)[C@@H](O)/C=C/C#CC#CC[C@H](C)O
InChIInChI=1S/C13H16O3/c1-3-12(15)13(16)10-8-6-4-5-7-9-11(2)14/h3,8,10-16H,1,9H2,2H3/b10-8+/t11-,12-,13-/m0/s1
InChIKeyLQSHAKTVKPSCBH-YTRLOHGQSA-N
MW220.27 g/mol
LogP0.23
Rot. Bonds4

About (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol

(2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol (PubChem CID 162872564) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol.

Molecular Properties

Compound Name(2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol
PubChem CID162872564
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol
SMILESC=C[C@H](O)[C@@H](O)/C=C/C#CC#CC[C@H](C)O
InChIInChI=1S/C13H16O3/c1-3-12(15)13(16)10-8-6-4-5-7-9-11(2)14/h3,8,10-16H,1,9H2,2H3/b10-8+/t11-,12-,13-/m0/s1
InChIKeyLQSHAKTVKPSCBH-YTRLOHGQSA-N
XLogP0.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.23
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 (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol?
The IUPAC name of (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol (CID 162872564) is (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol.
What is the SMILES notation for (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol?
The canonical SMILES for (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol is C=C[C@H](O)[C@@H](O)/C=C/C#CC#CC[C@H](C)O.
What is the InChIKey of (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol?
The InChIKey is LQSHAKTVKPSCBH-YTRLOHGQSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-12(15)13(16)10-8-6-4-5-7-9-11(2)14/h3,8,10-16H,1,9H2,2H3/b10-8+/t11-,12-,13-/m0/s1.
What are the key properties of (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol?
(2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol has a molecular weight of 220.27 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8E,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol is sourced from PubChem (CID 162872564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).