(2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol

C13H22O2 — CID 139584918

IUPAC(2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol
SMILESC/C=C/C=C/C[C@@H](O)[C@@H](O)CC/C=C/C
InChIInChI=1S/C13H22O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-7,9,12-15H,8,10-11H2,1-2H3/b5-3+,6-4+,9-7+/t12-,13+/m0/s1
InChIKeyQNDZUEJNXSSXCA-HLRYMTFCSA-N
MW210.32 g/mol
LogP2.59
Rot. Bonds7

About (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol

(2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol (PubChem CID 139584918) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol.

Molecular Properties

Compound Name(2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol
PubChem CID139584918
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol
SMILESC/C=C/C=C/C[C@@H](O)[C@@H](O)CC/C=C/C
InChIInChI=1S/C13H22O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-7,9,12-15H,8,10-11H2,1-2H3/b5-3+,6-4+,9-7+/t12-,13+/m0/s1
InChIKeyQNDZUEJNXSSXCA-HLRYMTFCSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol?
The IUPAC name of (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol (CID 139584918) is (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol.
What is the SMILES notation for (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol?
The canonical SMILES for (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol is C/C=C/C=C/C[C@@H](O)[C@@H](O)CC/C=C/C.
What is the InChIKey of (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol?
The InChIKey is QNDZUEJNXSSXCA-HLRYMTFCSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-7,9,12-15H,8,10-11H2,1-2H3/b5-3+,6-4+,9-7+/t12-,13+/m0/s1.
What are the key properties of (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol?
(2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol has a molecular weight of 210.32 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol is sourced from PubChem (CID 139584918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).