bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne

C37H58 — CID 159706434

IUPACbis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne
SMILESCC(C)C1C#CCCCCC1.CC(C)CC1[C@H]2CCC#CCC[C@@H]12.CC(C)CC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/2C13H20.C11H18/c2*1-10(2)9-13-11-7-5-3-4-6-8-12(11)13;1-10(2)11-8-6-4-3-5-7-9-11/h2*10-13H,5-9H2,1-2H3;10-11H,3-6,8H2,1-2H3/t2*11-,12+,13?;
InChIKeyMYGSWLNKEMNJMG-NZBDJEOASA-N
MW502.87 g/mol
LogP10.17
Rot. Bonds5

About bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne

bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne (PubChem CID 159706434) has the molecular formula C37H58 and a molecular weight of 502.87 g/mol. Its IUPAC name is bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne.

Molecular Properties

Compound Namebis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne
PubChem CID159706434
Molecular FormulaC37H58
Molecular Weight502.87 g/mol
Exact Mass502.45
IUPAC Namebis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne
SMILESCC(C)C1C#CCCCCC1.CC(C)CC1[C@H]2CCC#CCC[C@@H]12.CC(C)CC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/2C13H20.C11H18/c2*1-10(2)9-13-11-7-5-3-4-6-8-12(11)13;1-10(2)11-8-6-4-3-5-7-9-11/h2*10-13H,5-9H2,1-2H3;10-11H,3-6,8H2,1-2H3/t2*11-,12+,13?;
InChIKeyMYGSWLNKEMNJMG-NZBDJEOASA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne with MolForge

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Related Compounds

6-(2-methylpropyl)bicyclo[3.1.0]hexane
CID 154519615
(3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane
CID 163710270
2-cyclooct-2-yn-1-ylbutanoic acid
CID 141424698
cyclooctyne;2-methylbutane
CID 167614377
(2R)-2-[(1S)-cyclooct-2-yn-1-yl]-2-hydroxyacetic acid
CID 124561894
cyclononyne;cyclooctyne;bis(2-methylpropane)
CID 164956370
2-(2-methylpropyl)bicyclo[1.1.0]butane
CID 123355318
6-cyclooct-2-yn-1-ylhexan-2-one
CID 129203474
1,2-bis(2-methylpropyl)cycloheptane
CID 175310859
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
3-(2-ethoxyethoxy)cyclooctyne
CID 175788192
2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 176885480

Frequently Asked Questions

What is the IUPAC name of bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne?
The IUPAC name of bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne (CID 159706434) is bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne.
What is the SMILES notation for bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne?
The canonical SMILES for bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne is CC(C)C1C#CCCCCC1.CC(C)CC1[C@H]2CCC#CCC[C@@H]12.CC(C)CC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne?
The InChIKey is MYGSWLNKEMNJMG-NZBDJEOASA-N. The full InChI is InChI=1S/2C13H20.C11H18/c2*1-10(2)9-13-11-7-5-3-4-6-8-12(11)13;1-10(2)11-8-6-4-3-5-7-9-11/h2*10-13H,5-9H2,1-2H3;10-11H,3-6,8H2,1-2H3/t2*11-,12+,13?;.
What are the key properties of bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne?
bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne has a molecular weight of 502.87 g/mol, XLogP of 10.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne is sourced from PubChem (CID 159706434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).