tricyclo[14.3.1.06,11]icosa-3,13-diyne

C20H28 — CID 134976309

IUPACtricyclo[14.3.1.06,11]icosa-3,13-diyne
SMILESC1#CCC2CCCCC2CC#CCC2CCCC(C1)C2
InChIInChI=1S/C20H28/c1-3-12-19-14-5-6-15-20(19)13-4-2-9-18-11-7-10-17(8-1)16-18/h17-20H,5-16H2
InChIKeyGWAIBIVWHQJKEQ-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.18
Rot. Bonds

About tricyclo[14.3.1.06,11]icosa-3,13-diyne

tricyclo[14.3.1.06,11]icosa-3,13-diyne (PubChem CID 134976309) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is tricyclo[14.3.1.06,11]icosa-3,13-diyne.

Molecular Properties

Compound Nametricyclo[14.3.1.06,11]icosa-3,13-diyne
PubChem CID134976309
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Nametricyclo[14.3.1.06,11]icosa-3,13-diyne
SMILESC1#CCC2CCCCC2CC#CCC2CCCC(C1)C2
InChIInChI=1S/C20H28/c1-3-12-19-14-5-6-15-20(19)13-4-2-9-18-11-7-10-17(8-1)16-18/h17-20H,5-16H2
InChIKeyGWAIBIVWHQJKEQ-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

Bicyclo[10.3.1]hexadeca-3,9-diyne
CID 134976308
Tricyclo[13.3.1.16,10]icosa-3,12-diyne
CID 134977000
Bicyclo[13.3.1]nonadeca-4,11-diyne
CID 134978276
Bicyclo[11.4.0]heptadeca-3,10-diyne
CID 134994752
Bicyclo[11.3.1]heptadeca-3,10-diyne
CID 134995231
1-Ethynyl-4-(4-propylcyclohexyl)cyclohexane
CID 12020444
1-Propyl-4-(4-prop-1-ynylcyclohexyl)cyclohexane
CID 13955077
1-Butyl-4-(4-ethynylcyclohexyl)cyclohexane
CID 20274960
2-Ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane
CID 20693724
3-Cyclohexylcyclododecyne
CID 21224638
3-Cyclohexylcyclohexyne
CID 21224652
3-Cyclohexylcycloundecyne
CID 21224664

Frequently Asked Questions

What is the IUPAC name of tricyclo[14.3.1.06,11]icosa-3,13-diyne?
The IUPAC name of tricyclo[14.3.1.06,11]icosa-3,13-diyne (CID 134976309) is tricyclo[14.3.1.06,11]icosa-3,13-diyne.
What is the SMILES notation for tricyclo[14.3.1.06,11]icosa-3,13-diyne?
The canonical SMILES for tricyclo[14.3.1.06,11]icosa-3,13-diyne is C1#CCC2CCCCC2CC#CCC2CCCC(C1)C2.
What is the InChIKey of tricyclo[14.3.1.06,11]icosa-3,13-diyne?
The InChIKey is GWAIBIVWHQJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-3-12-19-14-5-6-15-20(19)13-4-2-9-18-11-7-10-17(8-1)16-18/h17-20H,5-16H2.
What are the key properties of tricyclo[14.3.1.06,11]icosa-3,13-diyne?
tricyclo[14.3.1.06,11]icosa-3,13-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[14.3.1.06,11]icosa-3,13-diyne is sourced from PubChem (CID 134976309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).