bicyclo[13.3.1]nonadeca-4,11-diyne

C19H28 — CID 134978276

IUPACbicyclo[13.3.1]nonadeca-4,11-diyne
SMILESC1#CCCC2CCCC(CCC#CCCCCC1)C2
InChIInChI=1S/C19H28/c1-2-4-6-8-10-13-18-15-12-16-19(17-18)14-11-9-7-5-3-1/h18-19H,1-5,10-17H2
InChIKeyMTVZRZKQOFXYCV-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.32
Rot. Bonds

About bicyclo[13.3.1]nonadeca-4,11-diyne

bicyclo[13.3.1]nonadeca-4,11-diyne (PubChem CID 134978276) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is bicyclo[13.3.1]nonadeca-4,11-diyne.

Molecular Properties

Compound Namebicyclo[13.3.1]nonadeca-4,11-diyne
PubChem CID134978276
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Namebicyclo[13.3.1]nonadeca-4,11-diyne
SMILESC1#CCCC2CCCC(CCC#CCCCCC1)C2
InChIInChI=1S/C19H28/c1-2-4-6-8-10-13-18-15-12-16-19(17-18)14-11-9-7-5-3-1/h18-19H,1-5,10-17H2
InChIKeyMTVZRZKQOFXYCV-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.32
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

(But-3-yn-1-yl)cyclohexane
CID 15172911
1-Cyclohexyloct-3-yne
CID 19817989
5-Cyclohexyl-2-methyl-pentin-3
CID 20823880
Bicyclo[9.3.1]pentadecane
CID 90835344
4-Ethyl-1-fluoro-2-prop-1-ynylcyclohexane
CID 143588877
(Pent-4-yn-1-yl)cyclohexane
CID 15172912
2-Butyn-1-ylcyclohexane
CID 58691513
Dodeca-1,3-diynylcyclohexane
CID 11288031
1,3-Bis(prop-2-ynyl)cyclohexane
CID 134885344
1,3-Bis(but-3-ynyl)cyclohexane
CID 134885358
1,4-Bis(but-3-ynyl)cyclohexane
CID 134897485
Bicyclo[10.3.1]hexadeca-3,9-diyne
CID 134976308

Frequently Asked Questions

What is the IUPAC name of bicyclo[13.3.1]nonadeca-4,11-diyne?
The IUPAC name of bicyclo[13.3.1]nonadeca-4,11-diyne (CID 134978276) is bicyclo[13.3.1]nonadeca-4,11-diyne.
What is the SMILES notation for bicyclo[13.3.1]nonadeca-4,11-diyne?
The canonical SMILES for bicyclo[13.3.1]nonadeca-4,11-diyne is C1#CCCC2CCCC(CCC#CCCCCC1)C2.
What is the InChIKey of bicyclo[13.3.1]nonadeca-4,11-diyne?
The InChIKey is MTVZRZKQOFXYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28/c1-2-4-6-8-10-13-18-15-12-16-19(17-18)14-11-9-7-5-3-1/h18-19H,1-5,10-17H2.
What are the key properties of bicyclo[13.3.1]nonadeca-4,11-diyne?
bicyclo[13.3.1]nonadeca-4,11-diyne has a molecular weight of 256.43 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[13.3.1]nonadeca-4,11-diyne is sourced from PubChem (CID 134978276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).