cyclooctyne;2-methylbutane

C13H24 — CID 167614377

IUPACcyclooctyne;2-methylbutane
SMILESC1#CCCCCCC1.CCC(C)C
InChIInChI=1S/C8H12.C5H12/c1-2-4-6-8-7-5-3-1;1-4-5(2)3/h1-6H2;5H,4H2,1-3H3
InChIKeyLNIWMHOXQWKASP-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.40
Rot. Bonds1

About cyclooctyne;2-methylbutane

cyclooctyne;2-methylbutane (PubChem CID 167614377) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is cyclooctyne;2-methylbutane.

Molecular Properties

Compound Namecyclooctyne;2-methylbutane
PubChem CID167614377
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Namecyclooctyne;2-methylbutane
SMILESC1#CCCCCCC1.CCC(C)C
InChIInChI=1S/C8H12.C5H12/c1-2-4-6-8-7-5-3-1;1-4-5(2)3/h1-6H2;5H,4H2,1-3H3
InChIKeyLNIWMHOXQWKASP-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.40
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

cyclononyne;cyclooctyne;bis(2-methylpropane)
CID 164956370
cyclooctyne;cyclopropane
CID 175311188
2-methylbutane
CID 158117812
2-methylbutane
CID 159175971
2-methylbutane;yttrium
CID 157105537
2-methylbutane;nickel
CID 159021520
CID 164983427
CID 164983427
cyclooctyne;ethylcarbamic acid
CID 174189369
2-methylbutane;methylcyclobutane
CID 57473841
2,7-dimethylnon-4-yne
CID 123926367
iodosilver;2-methylbutane
CID 174297027
hydroxylamine;2-methylbutane
CID 175063986

Frequently Asked Questions

What is the IUPAC name of cyclooctyne;2-methylbutane?
The IUPAC name of cyclooctyne;2-methylbutane (CID 167614377) is cyclooctyne;2-methylbutane.
What is the SMILES notation for cyclooctyne;2-methylbutane?
The canonical SMILES for cyclooctyne;2-methylbutane is C1#CCCCCCC1.CCC(C)C.
What is the InChIKey of cyclooctyne;2-methylbutane?
The InChIKey is LNIWMHOXQWKASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.C5H12/c1-2-4-6-8-7-5-3-1;1-4-5(2)3/h1-6H2;5H,4H2,1-3H3.
What are the key properties of cyclooctyne;2-methylbutane?
cyclooctyne;2-methylbutane has a molecular weight of 180.33 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyne;2-methylbutane is sourced from PubChem (CID 167614377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).