tetradec-5-en-8,10,12-triynyl acetate

C16H18O2 — CID 162941733

IUPACtetradec-5-en-8,10,12-triynyl acetate
SMILESCC#CC#CC#CCC=CCCCCOC(C)=O
InChIInChI=1S/C16H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,9,12-15H2,1-2H3
InChIKeyJBBWQVAJRJHVTE-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.70
Rot. Bonds6

About tetradec-5-en-8,10,12-triynyl acetate

tetradec-5-en-8,10,12-triynyl acetate (PubChem CID 162941733) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is tetradec-5-en-8,10,12-triynyl acetate.

Molecular Properties

Compound Nametetradec-5-en-8,10,12-triynyl acetate
PubChem CID162941733
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Nametetradec-5-en-8,10,12-triynyl acetate
SMILESCC#CC#CC#CCC=CCCCCOC(C)=O
InChIInChI=1S/C16H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,9,12-15H2,1-2H3
InChIKeyJBBWQVAJRJHVTE-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetradec-5-en-8,10,12-triynyl acetate?
The IUPAC name of tetradec-5-en-8,10,12-triynyl acetate (CID 162941733) is tetradec-5-en-8,10,12-triynyl acetate.
What is the SMILES notation for tetradec-5-en-8,10,12-triynyl acetate?
The canonical SMILES for tetradec-5-en-8,10,12-triynyl acetate is CC#CC#CC#CCC=CCCCCOC(C)=O.
What is the InChIKey of tetradec-5-en-8,10,12-triynyl acetate?
The InChIKey is JBBWQVAJRJHVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,9,12-15H2,1-2H3.
What are the key properties of tetradec-5-en-8,10,12-triynyl acetate?
tetradec-5-en-8,10,12-triynyl acetate has a molecular weight of 242.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradec-5-en-8,10,12-triynyl acetate is sourced from PubChem (CID 162941733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).