icos-3-yne

C20H38 — CID 549159

IUPACicos-3-yne
SMILESCCC#CCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3
InChIKeyAQBXRWJMJJJCLI-UHFFFAOYSA-N
MW278.52 g/mol
LogP7.27
Rot. Bonds14

About icos-3-yne

icos-3-yne (PubChem CID 549159) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is icos-3-yne.

Molecular Properties

Compound Nameicos-3-yne
PubChem CID549159
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Nameicos-3-yne
SMILESCCC#CCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3
InChIKeyAQBXRWJMJJJCLI-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 57.27
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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Frequently Asked Questions

What is the IUPAC name of icos-3-yne?
The IUPAC name of icos-3-yne (CID 549159) is icos-3-yne.
What is the SMILES notation for icos-3-yne?
The canonical SMILES for icos-3-yne is CCC#CCCCCCCCCCCCCCCCC.
What is the InChIKey of icos-3-yne?
The InChIKey is AQBXRWJMJJJCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3.
What are the key properties of icos-3-yne?
icos-3-yne has a molecular weight of 278.52 g/mol, XLogP of 7.27, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for icos-3-yne is sourced from PubChem (CID 549159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).