ethane;pent-2-yne

C21H56 — CID 143700531

IUPACethane;pent-2-yne
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC#CCC
InChIInChI=1S/C5H8.8C2H6/c1-3-5-4-2;8*1-2/h3H2,1-2H3;8*1-2H3
InChIKeyFYNPZEFMKZETGV-UHFFFAOYSA-N
MW308.68 g/mol
LogP9.63
Rot. Bonds

About ethane;pent-2-yne

ethane;pent-2-yne (PubChem CID 143700531) has the molecular formula C21H56 and a molecular weight of 308.68 g/mol. Its IUPAC name is ethane;pent-2-yne.

Molecular Properties

Compound Nameethane;pent-2-yne
PubChem CID143700531
Molecular FormulaC21H56
Molecular Weight308.68 g/mol
Exact Mass308.44
IUPAC Nameethane;pent-2-yne
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC#CCC
InChIInChI=1S/C5H8.8C2H6/c1-3-5-4-2;8*1-2/h3H2,1-2H3;8*1-2H3
InChIKeyFYNPZEFMKZETGV-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.68
LogP ≤ 59.63
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 ethane;pent-2-yne?
The IUPAC name of ethane;pent-2-yne (CID 143700531) is ethane;pent-2-yne.
What is the SMILES notation for ethane;pent-2-yne?
The canonical SMILES for ethane;pent-2-yne is CC.CC.CC.CC.CC.CC.CC.CC.CC#CCC.
What is the InChIKey of ethane;pent-2-yne?
The InChIKey is FYNPZEFMKZETGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.8C2H6/c1-3-5-4-2;8*1-2/h3H2,1-2H3;8*1-2H3.
What are the key properties of ethane;pent-2-yne?
ethane;pent-2-yne has a molecular weight of 308.68 g/mol, XLogP of 9.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pent-2-yne is sourced from PubChem (CID 143700531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).