5-but-2-ynyldodeca-5,6-dien-1,9-diyne

C16H18 — CID 57210444

IUPAC5-but-2-ynyldodeca-5,6-dien-1,9-diyne
SMILESC#CCCC(=C=CCC#CCC)CC#CC
InChIInChI=1S/C16H18/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h2,12H,4,8,11,13-14H2,1,3H3
InChIKeyHBWVSVGNEMFHHC-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.70
Rot. Bonds4

About 5-but-2-ynyldodeca-5,6-dien-1,9-diyne

5-but-2-ynyldodeca-5,6-dien-1,9-diyne (PubChem CID 57210444) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-but-2-ynyldodeca-5,6-dien-1,9-diyne.

Molecular Properties

Compound Name5-but-2-ynyldodeca-5,6-dien-1,9-diyne
PubChem CID57210444
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name5-but-2-ynyldodeca-5,6-dien-1,9-diyne
SMILESC#CCCC(=C=CCC#CCC)CC#CC
InChIInChI=1S/C16H18/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h2,12H,4,8,11,13-14H2,1,3H3
InChIKeyHBWVSVGNEMFHHC-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.70
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 5-but-2-ynyldodeca-5,6-dien-1,9-diyne?
The IUPAC name of 5-but-2-ynyldodeca-5,6-dien-1,9-diyne (CID 57210444) is 5-but-2-ynyldodeca-5,6-dien-1,9-diyne.
What is the SMILES notation for 5-but-2-ynyldodeca-5,6-dien-1,9-diyne?
The canonical SMILES for 5-but-2-ynyldodeca-5,6-dien-1,9-diyne is C#CCCC(=C=CCC#CCC)CC#CC.
What is the InChIKey of 5-but-2-ynyldodeca-5,6-dien-1,9-diyne?
The InChIKey is HBWVSVGNEMFHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h2,12H,4,8,11,13-14H2,1,3H3.
What are the key properties of 5-but-2-ynyldodeca-5,6-dien-1,9-diyne?
5-but-2-ynyldodeca-5,6-dien-1,9-diyne has a molecular weight of 210.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyldodeca-5,6-dien-1,9-diyne is sourced from PubChem (CID 57210444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).