tricyclo[13.3.1.16,10]icosa-3,12-diyne

C20H28 — CID 134977000

IUPACtricyclo[13.3.1.16,10]icosa-3,12-diyne
SMILESC1#CCC2CCCC(CC#CCC3CCCC(C1)C3)C2
InChIInChI=1S/C20H28/c1-2-8-18-12-6-14-20(16-18)10-4-3-9-19-13-5-11-17(7-1)15-19/h17-20H,5-16H2
InChIKeyNCCGJYFUTKAFJM-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.18
Rot. Bonds

About tricyclo[13.3.1.16,10]icosa-3,12-diyne

tricyclo[13.3.1.16,10]icosa-3,12-diyne (PubChem CID 134977000) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is tricyclo[13.3.1.16,10]icosa-3,12-diyne.

Molecular Properties

Compound Nametricyclo[13.3.1.16,10]icosa-3,12-diyne
PubChem CID134977000
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Nametricyclo[13.3.1.16,10]icosa-3,12-diyne
SMILESC1#CCC2CCCC(CC#CCC3CCCC(C1)C3)C2
InChIInChI=1S/C20H28/c1-2-8-18-12-6-14-20(16-18)10-4-3-9-19-13-5-11-17(7-1)15-19/h17-20H,5-16H2
InChIKeyNCCGJYFUTKAFJM-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dicyclohexylbutane
CID 22546
1,1'-Buta-1,3-diyne-1,4-diyldicyclohexane
CID 287358
Cyclohexane, 1,1'-(1,2-ethynediyl)bis-
CID 4961722
1,3-Bis(prop-2-ynyl)cyclohexane
CID 134885344
1,3-Bis(but-3-ynyl)cyclohexane
CID 134885358
Bicyclo[10.3.1]hexadeca-3,9-diyne
CID 134976308
Tricyclo[14.3.1.06,11]icosa-3,13-diyne
CID 134976309
Bicyclo[13.3.1]nonadeca-4,11-diyne
CID 134978276
Bicyclo[13.2.2]nonadeca-4,11-diyne
CID 134978449
Bicyclo[11.3.1]heptadeca-3,10-diyne
CID 134995231
1-Pentyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexane
CID 12594066
1-Propyl-4-(4-prop-1-ynylcyclohexyl)cyclohexane
CID 13955077

Frequently Asked Questions

What is the IUPAC name of tricyclo[13.3.1.16,10]icosa-3,12-diyne?
The IUPAC name of tricyclo[13.3.1.16,10]icosa-3,12-diyne (CID 134977000) is tricyclo[13.3.1.16,10]icosa-3,12-diyne.
What is the SMILES notation for tricyclo[13.3.1.16,10]icosa-3,12-diyne?
The canonical SMILES for tricyclo[13.3.1.16,10]icosa-3,12-diyne is C1#CCC2CCCC(CC#CCC3CCCC(C1)C3)C2.
What is the InChIKey of tricyclo[13.3.1.16,10]icosa-3,12-diyne?
The InChIKey is NCCGJYFUTKAFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-2-8-18-12-6-14-20(16-18)10-4-3-9-19-13-5-11-17(7-1)15-19/h17-20H,5-16H2.
What are the key properties of tricyclo[13.3.1.16,10]icosa-3,12-diyne?
tricyclo[13.3.1.16,10]icosa-3,12-diyne has a molecular weight of 268.44 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[13.3.1.16,10]icosa-3,12-diyne is sourced from PubChem (CID 134977000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).