(5E)-1,1-diethoxynona-1,5-dien-3-yne

C13H20O2 — CID 175096031

IUPAC(5E)-1,1-diethoxynona-1,5-dien-3-yne
SMILESCCC/C=C/C#CC=C(OCC)OCC
InChIInChI=1S/C13H20O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h8-9,12H,4-7H2,1-3H3/b9-8+
InChIKeyGDHOPPCOOIYDBL-CMDGGOBGSA-N
MW208.30 g/mol
LogP3.26
Rot. Bonds6

About (5E)-1,1-diethoxynona-1,5-dien-3-yne

(5E)-1,1-diethoxynona-1,5-dien-3-yne (PubChem CID 175096031) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (5E)-1,1-diethoxynona-1,5-dien-3-yne.

Molecular Properties

Compound Name(5E)-1,1-diethoxynona-1,5-dien-3-yne
PubChem CID175096031
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(5E)-1,1-diethoxynona-1,5-dien-3-yne
SMILESCCC/C=C/C#CC=C(OCC)OCC
InChIInChI=1S/C13H20O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h8-9,12H,4-7H2,1-3H3/b9-8+
InChIKeyGDHOPPCOOIYDBL-CMDGGOBGSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1,1-diethoxynona-1,5-dien-3-yne?
The IUPAC name of (5E)-1,1-diethoxynona-1,5-dien-3-yne (CID 175096031) is (5E)-1,1-diethoxynona-1,5-dien-3-yne.
What is the SMILES notation for (5E)-1,1-diethoxynona-1,5-dien-3-yne?
The canonical SMILES for (5E)-1,1-diethoxynona-1,5-dien-3-yne is CCC/C=C/C#CC=C(OCC)OCC.
What is the InChIKey of (5E)-1,1-diethoxynona-1,5-dien-3-yne?
The InChIKey is GDHOPPCOOIYDBL-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h8-9,12H,4-7H2,1-3H3/b9-8+.
What are the key properties of (5E)-1,1-diethoxynona-1,5-dien-3-yne?
(5E)-1,1-diethoxynona-1,5-dien-3-yne has a molecular weight of 208.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,1-diethoxynona-1,5-dien-3-yne is sourced from PubChem (CID 175096031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).