butane;ethane;hepta-1,3,5-triyne;molecular hydrogen

C13H22 — CID 91282501

IUPACbutane;ethane;hepta-1,3,5-triyne;molecular hydrogen
SMILESC#CC#CC#CC.CC.CCCC.[H][H]
InChIInChI=1S/C7H4.C4H10.C2H6.H2/c1-3-5-7-6-4-2;1-3-4-2;1-2;/h1H,2H3;3-4H2,1-2H3;1-2H3;1H
InChIKeyXTRYVJOHGKDQMF-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.72
Rot. Bonds1

About butane;ethane;hepta-1,3,5-triyne;molecular hydrogen

butane;ethane;hepta-1,3,5-triyne;molecular hydrogen (PubChem CID 91282501) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is butane;ethane;hepta-1,3,5-triyne;molecular hydrogen.

Molecular Properties

Compound Namebutane;ethane;hepta-1,3,5-triyne;molecular hydrogen
PubChem CID91282501
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Namebutane;ethane;hepta-1,3,5-triyne;molecular hydrogen
SMILESC#CC#CC#CC.CC.CCCC.[H][H]
InChIInChI=1S/C7H4.C4H10.C2H6.H2/c1-3-5-7-6-4-2;1-3-4-2;1-2;/h1H,2H3;3-4H2,1-2H3;1-2H3;1H
InChIKeyXTRYVJOHGKDQMF-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;hepta-1,3,5-triyne;molecular hydrogen?
The IUPAC name of butane;ethane;hepta-1,3,5-triyne;molecular hydrogen (CID 91282501) is butane;ethane;hepta-1,3,5-triyne;molecular hydrogen.
What is the SMILES notation for butane;ethane;hepta-1,3,5-triyne;molecular hydrogen?
The canonical SMILES for butane;ethane;hepta-1,3,5-triyne;molecular hydrogen is C#CC#CC#CC.CC.CCCC.[H][H].
What is the InChIKey of butane;ethane;hepta-1,3,5-triyne;molecular hydrogen?
The InChIKey is XTRYVJOHGKDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4.C4H10.C2H6.H2/c1-3-5-7-6-4-2;1-3-4-2;1-2;/h1H,2H3;3-4H2,1-2H3;1-2H3;1H.
What are the key properties of butane;ethane;hepta-1,3,5-triyne;molecular hydrogen?
butane;ethane;hepta-1,3,5-triyne;molecular hydrogen has a molecular weight of 178.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;hepta-1,3,5-triyne;molecular hydrogen is sourced from PubChem (CID 91282501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).