3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne

C16H4 — CID 132839482

IUPAC3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne
SMILESC#CC(=C=C=C=C=C=C=C(C#C)C#C)C#C
InChIInChI=1S/C16H4/c1-5-15(6-2)13-11-9-10-12-14-16(7-3)8-4/h1-4H
InChIKeyYRHPGURUUBFSQI-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.75
Rot. Bonds

About 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne

3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne (PubChem CID 132839482) has the molecular formula C16H4 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne.

Molecular Properties

Compound Name3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne
PubChem CID132839482
Molecular FormulaC16H4
Molecular Weight196.21 g/mol
Exact Mass196.03
IUPAC Name3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne
SMILESC#CC(=C=C=C=C=C=C=C(C#C)C#C)C#C
InChIInChI=1S/C16H4/c1-5-15(6-2)13-11-9-10-12-14-16(7-3)8-4/h1-4H
InChIKeyYRHPGURUUBFSQI-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne?
The IUPAC name of 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne (CID 132839482) is 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne.
What is the SMILES notation for 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne?
The canonical SMILES for 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne is C#CC(=C=C=C=C=C=C=C(C#C)C#C)C#C.
What is the InChIKey of 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne?
The InChIKey is YRHPGURUUBFSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4/c1-5-15(6-2)13-11-9-10-12-14-16(7-3)8-4/h1-4H.
What are the key properties of 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne?
3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne has a molecular weight of 196.21 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diethynyldodeca-3,4,5,6,7,8,9-heptaen-1,11-diyne is sourced from PubChem (CID 132839482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).