pentacos-4-yne

C25H48 — CID 22223888

IUPACpentacos-4-yne
SMILESCCCC#CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-7,9,11-25H2,1-2H3
InChIKeyWZCMZDLKBUZGQW-UHFFFAOYSA-N
MW348.66 g/mol
LogP9.22
Rot. Bonds19

About pentacos-4-yne

pentacos-4-yne (PubChem CID 22223888) has the molecular formula C25H48 and a molecular weight of 348.66 g/mol. Its IUPAC name is pentacos-4-yne.

Molecular Properties

Compound Namepentacos-4-yne
PubChem CID22223888
Molecular FormulaC25H48
Molecular Weight348.66 g/mol
Exact Mass348.38
IUPAC Namepentacos-4-yne
SMILESCCCC#CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-7,9,11-25H2,1-2H3
InChIKeyWZCMZDLKBUZGQW-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.66
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

nonacos-4-yne
CID 22223961
henicos-8-yne
CID 22224321
heptadeca-4,7,10-triyne
CID 171715223
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
tetradeca-4,9-diyne
CID 173328648
undec-7-yn-1-ol
CID 10909966
icosa-5,8,11-triyne
CID 139696043

Frequently Asked Questions

What is the IUPAC name of pentacos-4-yne?
The IUPAC name of pentacos-4-yne (CID 22223888) is pentacos-4-yne.
What is the SMILES notation for pentacos-4-yne?
The canonical SMILES for pentacos-4-yne is CCCC#CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of pentacos-4-yne?
The InChIKey is WZCMZDLKBUZGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-7,9,11-25H2,1-2H3.
What are the key properties of pentacos-4-yne?
pentacos-4-yne has a molecular weight of 348.66 g/mol, XLogP of 9.22, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacos-4-yne is sourced from PubChem (CID 22223888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).