hexadec-1-yne

C16H30 — CID 12396

IUPAChexadec-1-yne
SMILESC#CCCCCCCCCCCCCCC
InChIInChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3
InChIKeyUCIDYSLOTJMRAM-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.71
Rot. Bonds12

About hexadec-1-yne

hexadec-1-yne (PubChem CID 12396) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is hexadec-1-yne.

Molecular Properties

Compound Namehexadec-1-yne
PubChem CID12396
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Namehexadec-1-yne
SMILESC#CCCCCCCCCCCCCCC
InChIInChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3
InChIKeyUCIDYSLOTJMRAM-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.71
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 hexadec-1-yne?
The IUPAC name of hexadec-1-yne (CID 12396) is hexadec-1-yne.
What is the SMILES notation for hexadec-1-yne?
The canonical SMILES for hexadec-1-yne is C#CCCCCCCCCCCCCCC.
What is the InChIKey of hexadec-1-yne?
The InChIKey is UCIDYSLOTJMRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3.
What are the key properties of hexadec-1-yne?
hexadec-1-yne has a molecular weight of 222.42 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-1-yne is sourced from PubChem (CID 12396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).