hexacos-3-yne

C26H50 — CID 22223851

IUPAChexacos-3-yne
SMILESCCC#CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-26H2,1-2H3
InChIKeyUGPUMQSRQSKRGV-UHFFFAOYSA-N
MW362.69 g/mol
LogP9.61
Rot. Bonds20

About hexacos-3-yne

hexacos-3-yne (PubChem CID 22223851) has the molecular formula C26H50 and a molecular weight of 362.69 g/mol. Its IUPAC name is hexacos-3-yne.

Molecular Properties

Compound Namehexacos-3-yne
PubChem CID22223851
Molecular FormulaC26H50
Molecular Weight362.69 g/mol
Exact Mass362.39
IUPAC Namehexacos-3-yne
SMILESCCC#CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-26H2,1-2H3
InChIKeyUGPUMQSRQSKRGV-UHFFFAOYSA-N
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.69
LogP ≤ 59.61
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'}

Analyze hexacos-3-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadeca-3,9-diyne
CID 54568863
henicos-8-yne
CID 22224321
methane;bis(oct-3-yne)
CID 159540057
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
carbonic acid;non-3-yne
CID 87169900
10-methylheptadec-3-yne
CID 22224077
icosa-5,8,11-triyne
CID 139696043
dodec-9-ynoxy-diethyl-undecoxysilane
CID 91737547
carbonic acid;tetradec-7-yne
CID 90353944
1-bromodocos-2-yne
CID 172558886
heptadec-8-yn-1-ol
CID 10491053

Frequently Asked Questions

What is the IUPAC name of hexacos-3-yne?
The IUPAC name of hexacos-3-yne (CID 22223851) is hexacos-3-yne.
What is the SMILES notation for hexacos-3-yne?
The canonical SMILES for hexacos-3-yne is CCC#CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hexacos-3-yne?
The InChIKey is UGPUMQSRQSKRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-26H2,1-2H3.
What are the key properties of hexacos-3-yne?
hexacos-3-yne has a molecular weight of 362.69 g/mol, XLogP of 9.61, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacos-3-yne is sourced from PubChem (CID 22223851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).