(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol

C13H12O3 — CID 162975127

IUPAC(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol
SMILESOC/C=C/C#CC#CC#C/C=C/[C@H](O)CO
InChIInChI=1S/C13H12O3/c14-11-9-7-5-3-1-2-4-6-8-10-13(16)12-15/h7-10,13-16H,11-12H2/b9-7+,10-8+/t13-/m0/s1
InChIKeyHRBLMIJITJUEFW-QOMCMRIJSA-N
MW216.24 g/mol
LogP-0.55
Rot. Bonds3

About (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol

(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol (PubChem CID 162975127) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol.

Molecular Properties

Compound Name(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol
PubChem CID162975127
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol
SMILESOC/C=C/C#CC#CC#C/C=C/[C@H](O)CO
InChIInChI=1S/C13H12O3/c14-11-9-7-5-3-1-2-4-6-8-10-13(16)12-15/h7-10,13-16H,11-12H2/b9-7+,10-8+/t13-/m0/s1
InChIKeyHRBLMIJITJUEFW-QOMCMRIJSA-N
XLogP-0.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol?
The IUPAC name of (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol (CID 162975127) is (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol.
What is the SMILES notation for (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol?
The canonical SMILES for (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol is OC/C=C/C#CC#CC#C/C=C/[C@H](O)CO.
What is the InChIKey of (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol?
The InChIKey is HRBLMIJITJUEFW-QOMCMRIJSA-N. The full InChI is InChI=1S/C13H12O3/c14-11-9-7-5-3-1-2-4-6-8-10-13(16)12-15/h7-10,13-16H,11-12H2/b9-7+,10-8+/t13-/m0/s1.
What are the key properties of (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol?
(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol has a molecular weight of 216.24 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2,13-triol is sourced from PubChem (CID 162975127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).