methane;3-methylpentane;tritioethyne

C9H20 — CID 159244363

IUPACmethane;3-methylpentane;tritioethyne
SMILESC.CCC(C)CC.[3H]C#C
InChIInChI=1S/C6H14.C2H2.CH4/c1-4-6(3)5-2;1-2;/h6H,4-5H2,1-3H3;1-2H;1H4/i;1T;
InChIKeyKUMOICCXKAISIP-RZBWRYPDSA-N
MW130.27 g/mol
LogP3.33
Rot. Bonds2

About methane;3-methylpentane;tritioethyne

methane;3-methylpentane;tritioethyne (PubChem CID 159244363) has the molecular formula C9H20 and a molecular weight of 130.27 g/mol. Its IUPAC name is methane;3-methylpentane;tritioethyne.

Molecular Properties

Compound Namemethane;3-methylpentane;tritioethyne
PubChem CID159244363
Molecular FormulaC9H20
Molecular Weight130.27 g/mol
Exact Mass130.16
IUPAC Namemethane;3-methylpentane;tritioethyne
SMILESC.CCC(C)CC.[3H]C#C
InChIInChI=1S/C6H14.C2H2.CH4/c1-4-6(3)5-2;1-2;/h6H,4-5H2,1-3H3;1-2H;1H4/i;1T;
InChIKeyKUMOICCXKAISIP-RZBWRYPDSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.27
LogP ≤ 53.33
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

methane;3-methylpentane
CID 157218592
methane;3-methylpentane
CID 153359275
acetylene;ethane;3-methylpentane;propane
CID 143705259
3-methylpentane;propane
CID 123266773
3-methylpentane;hydrate
CID 144914279
ethane;3-methylpentane
CID 91147782
ethane;ethene;methane;3-methylpentane;propane
CID 144518187
isocyanic acid;methane;3-methylpentane
CID 174793892
3-methylpentanethial
CID 18959784
ethane;methane;tritioethyne
CID 161070507
(E)-5-methylhept-2-ene
CID 5364849
sodium 2-methylbutan-1-olate
CID 23683800

Frequently Asked Questions

What is the IUPAC name of methane;3-methylpentane;tritioethyne?
The IUPAC name of methane;3-methylpentane;tritioethyne (CID 159244363) is methane;3-methylpentane;tritioethyne.
What is the SMILES notation for methane;3-methylpentane;tritioethyne?
The canonical SMILES for methane;3-methylpentane;tritioethyne is C.CCC(C)CC.[3H]C#C.
What is the InChIKey of methane;3-methylpentane;tritioethyne?
The InChIKey is KUMOICCXKAISIP-RZBWRYPDSA-N. The full InChI is InChI=1S/C6H14.C2H2.CH4/c1-4-6(3)5-2;1-2;/h6H,4-5H2,1-3H3;1-2H;1H4/i;1T;.
What are the key properties of methane;3-methylpentane;tritioethyne?
methane;3-methylpentane;tritioethyne has a molecular weight of 130.27 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylpentane;tritioethyne is sourced from PubChem (CID 159244363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).