(3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol

C13H16O2 — CID 163034432

IUPAC(3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol
SMILESCC=CC#CC#CC=C[C@H](O)[C@@H](O)CC
InChIInChI=1S/C13H16O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h3,5,10-15H,4H2,1-2H3/t12-,13-/m0/s1
InChIKeyURMQBWJXOJNVHX-STQMWFEESA-N
MW204.27 g/mol
LogP1.26
Rot. Bonds3

About (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol

(3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol (PubChem CID 163034432) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol
PubChem CID163034432
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol
SMILESCC=CC#CC#CC=C[C@H](O)[C@@H](O)CC
InChIInChI=1S/C13H16O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h3,5,10-15H,4H2,1-2H3/t12-,13-/m0/s1
InChIKeyURMQBWJXOJNVHX-STQMWFEESA-N
XLogP1.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(Z,3S,4S)-hept-5-ene-3,4-diol
CID 134854667
(3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol
CID 131751511
(3Z,5S,6R,11E)-trideca-3,11-dien-7,9-diyne-1,2,5,6-tetrol
CID 132506000
(3S)-heptadeca-7,9,15-trien-11,13-diyn-3-ol
CID 71425389
(3E,9E)-dodeca-3,9-dien-5,7-diyne-2,11-diol
CID 102249532
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
CID 162944363
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
(E,2S)-hept-5-en-3-yn-2-ol
CID 85470640
acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol
CID 71367022
(Z)-hex-2-en-4-yne
CID 5367513
(E)-hex-4-en-3-ol
CID 5366234
tetradec-6-en-8,10,12-triyne-1,5-diol
CID 162890629

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol?
The IUPAC name of (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol (CID 163034432) is (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol.
What is the SMILES notation for (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol?
The canonical SMILES for (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol is CC=CC#CC#CC=C[C@H](O)[C@@H](O)CC.
What is the InChIKey of (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol?
The InChIKey is URMQBWJXOJNVHX-STQMWFEESA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h3,5,10-15H,4H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol?
(3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol has a molecular weight of 204.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-trideca-5,11-dien-7,9-diyne-3,4-diol is sourced from PubChem (CID 163034432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).