3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne

C18H4 — CID 132839483

IUPAC3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne
SMILESC#CC(=C=C=C=C=C=C=C=C=C(C#C)C#C)C#C
InChIInChI=1S/C18H4/c1-5-17(6-2)15-13-11-9-10-12-14-16-18(7-3)8-4/h1-4H
InChIKeyVZSBQZSIHJUBSR-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.06
Rot. Bonds

About 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne

3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne (PubChem CID 132839483) has the molecular formula C18H4 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne.

Molecular Properties

Compound Name3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne
PubChem CID132839483
Molecular FormulaC18H4
Molecular Weight220.23 g/mol
Exact Mass220.03
IUPAC Name3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne
SMILESC#CC(=C=C=C=C=C=C=C=C=C(C#C)C#C)C#C
InChIInChI=1S/C18H4/c1-5-17(6-2)15-13-11-9-10-12-14-16-18(7-3)8-4/h1-4H
InChIKeyVZSBQZSIHJUBSR-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.06
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 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne?
The IUPAC name of 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne (CID 132839483) is 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne.
What is the SMILES notation for 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne?
The canonical SMILES for 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne is C#CC(=C=C=C=C=C=C=C=C=C(C#C)C#C)C#C.
What is the InChIKey of 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne?
The InChIKey is VZSBQZSIHJUBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H4/c1-5-17(6-2)15-13-11-9-10-12-14-16-18(7-3)8-4/h1-4H.
What are the key properties of 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne?
3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne has a molecular weight of 220.23 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diethynyltetradeca-3,4,5,6,7,8,9,10,11-nonaen-1,13-diyne is sourced from PubChem (CID 132839483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).