(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne

C17H18 — CID 14409592

IUPAC(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne
SMILESC=CCCCC/C=C/C=C/C#CC#CC#CC
InChIInChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+
InChIKeyLEQCZKIMKYGCIQ-TZSXFDEBSA-N
MW222.33 g/mol
LogP3.88
Rot. Bonds6

About (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne

(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne (PubChem CID 14409592) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne.

Molecular Properties

Compound Name(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne
PubChem CID14409592
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne
SMILESC=CCCCC/C=C/C=C/C#CC#CC#CC
InChIInChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+
InChIKeyLEQCZKIMKYGCIQ-TZSXFDEBSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne?
The IUPAC name of (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne (CID 14409592) is (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne.
What is the SMILES notation for (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne?
The canonical SMILES for (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne is C=CCCCC/C=C/C=C/C#CC#CC#CC.
What is the InChIKey of (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne?
The InChIKey is LEQCZKIMKYGCIQ-TZSXFDEBSA-N. The full InChI is InChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+.
What are the key properties of (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne?
(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne has a molecular weight of 222.33 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne is sourced from PubChem (CID 14409592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).