2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne

C28H16 — CID 159623908

IUPAC2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCC(C)C
InChIInChI=1S/C23H4.C5H12/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-4-5(2)3/h1H,2H3;5H,4H2,1-3H3
InChIKeyMOFXKXGDRJIRKD-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.73
Rot. Bonds1

About 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne

2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne (PubChem CID 159623908) has the molecular formula C28H16 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne.

Molecular Properties

Compound Name2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
PubChem CID159623908
Molecular FormulaC28H16
Molecular Weight352.44 g/mol
Exact Mass352.13
IUPAC Name2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCC(C)C
InChIInChI=1S/C23H4.C5H12/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-4-5(2)3/h1H,2H3;5H,4H2,1-3H3
InChIKeyMOFXKXGDRJIRKD-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.73
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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?
The IUPAC name of 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne (CID 159623908) is 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne.
What is the SMILES notation for 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?
The canonical SMILES for 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCC(C)C.
What is the InChIKey of 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?
The InChIKey is MOFXKXGDRJIRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H4.C5H12/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-4-5(2)3/h1H,2H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?
2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne has a molecular weight of 352.44 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne is sourced from PubChem (CID 159623908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).