(3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol

C13H14O2 — CID 99644725

IUPAC(3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol
SMILESC=C[C@H](O)[C@@H](O)/C=C/C#CC#C/C=C/C
InChIInChI=1S/C13H14O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h3-5,10-15H,2H2,1H3/b5-3+,11-10+/t12-,13-/m0/s1
InChIKeyJBNSKDKKTWMOEL-SFXSTHPXSA-N
MW202.25 g/mol
LogP1.03
Rot. Bonds3

About (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol

(3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol (PubChem CID 99644725) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol
PubChem CID99644725
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol
SMILESC=C[C@H](O)[C@@H](O)/C=C/C#CC#C/C=C/C
InChIInChI=1S/C13H14O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h3-5,10-15H,2H2,1H3/b5-3+,11-10+/t12-,13-/m0/s1
InChIKeyJBNSKDKKTWMOEL-SFXSTHPXSA-N
XLogP1.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol with MolForge

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Related Compounds

1,5-Octadien-3-ol
CID 205986
(5E)-octa-1,5-dien-3-ol
CID 6428570
Safynol
CID 6442707
Npc177874
CID 5807986
(3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
CID 131751993
(2S,3R,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
CID 53320339
(2S,3R,8R,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
CID 122187226
Gymnasterkoreayne E
CID 44566958
3,11-Tridecadiene-5,7,9-triyne-1,2-diol
CID 6123027
(Z)-1,5-Octadien-3-ol
CID 6430307
(2R,3S,8S,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
CID 101745967
Separacene A
CID 132607460

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol?
The IUPAC name of (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol (CID 99644725) is (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol.
What is the SMILES notation for (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol?
The canonical SMILES for (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol is C=C[C@H](O)[C@@H](O)/C=C/C#CC#C/C=C/C.
What is the InChIKey of (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol?
The InChIKey is JBNSKDKKTWMOEL-SFXSTHPXSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h3-5,10-15H,2H2,1H3/b5-3+,11-10+/t12-,13-/m0/s1.
What are the key properties of (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol?
(3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol has a molecular weight of 202.25 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol is sourced from PubChem (CID 99644725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).