cyclononyne;cyclooctyne;bis(2-methylpropane)

C25H46 — CID 164956370

IUPACcyclononyne;cyclooctyne;bis(2-methylpropane)
SMILESC1#CCCCCCC1.C1#CCCCCCCC1.CC(C)C.CC(C)C
InChIInChI=1S/C9H14.C8H12.2C4H10/c1-2-4-6-8-9-7-5-3-1;1-2-4-6-8-7-5-3-1;2*1-4(2)3/h1-7H2;1-6H2;2*4H,1-3H3
InChIKeyBFNPLANMLUYYSP-UHFFFAOYSA-N
MW346.64 g/mol
LogP8.40
Rot. Bonds

About cyclononyne;cyclooctyne;bis(2-methylpropane)

cyclononyne;cyclooctyne;bis(2-methylpropane) (PubChem CID 164956370) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is cyclononyne;cyclooctyne;bis(2-methylpropane).

Molecular Properties

Compound Namecyclononyne;cyclooctyne;bis(2-methylpropane)
PubChem CID164956370
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Namecyclononyne;cyclooctyne;bis(2-methylpropane)
SMILESC1#CCCCCCC1.C1#CCCCCCCC1.CC(C)C.CC(C)C
InChIInChI=1S/C9H14.C8H12.2C4H10/c1-2-4-6-8-9-7-5-3-1;1-2-4-6-8-7-5-3-1;2*1-4(2)3/h1-7H2;1-6H2;2*4H,1-3H3
InChIKeyBFNPLANMLUYYSP-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 58.40
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

cyclooctyne;cyclopropane
CID 175311188
cyclooctyne;2-methylbutane
CID 167614377
cyclohexacosa-1,3,14,16-tetrayne
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cyclobutane;ethane;methane;bis(2-methylpropane)
CID 159966273
cyclobutane;cyclopentane;cyclopropane;bis(2,2-dimethylpropane);2-methylpropane
CID 157236678
1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide
CID 11032811
cycloundec-1-en-5-yne
CID 90875590
1,2,3-triazacyclohexadec-10-yne
CID 142678796
cyclooctyne;ethylcarbamic acid
CID 174189369
(1E)-cyclohexadec-1-en-4-yne
CID 57072717
1,2-diazacycloheptadec-15-yne
CID 176560279
bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne
CID 159706434

Frequently Asked Questions

What is the IUPAC name of cyclononyne;cyclooctyne;bis(2-methylpropane)?
The IUPAC name of cyclononyne;cyclooctyne;bis(2-methylpropane) (CID 164956370) is cyclononyne;cyclooctyne;bis(2-methylpropane).
What is the SMILES notation for cyclononyne;cyclooctyne;bis(2-methylpropane)?
The canonical SMILES for cyclononyne;cyclooctyne;bis(2-methylpropane) is C1#CCCCCCC1.C1#CCCCCCCC1.CC(C)C.CC(C)C.
What is the InChIKey of cyclononyne;cyclooctyne;bis(2-methylpropane)?
The InChIKey is BFNPLANMLUYYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C8H12.2C4H10/c1-2-4-6-8-9-7-5-3-1;1-2-4-6-8-7-5-3-1;2*1-4(2)3/h1-7H2;1-6H2;2*4H,1-3H3.
What are the key properties of cyclononyne;cyclooctyne;bis(2-methylpropane)?
cyclononyne;cyclooctyne;bis(2-methylpropane) has a molecular weight of 346.64 g/mol, XLogP of 8.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclononyne;cyclooctyne;bis(2-methylpropane) is sourced from PubChem (CID 164956370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).