tridec-4-en-7,9,11-triynyl acetate

C15H16O2 — CID 163082957

IUPACtridec-4-en-7,9,11-triynyl acetate
SMILESCC#CC#CC#CCC=CCCCOC(C)=O
InChIInChI=1S/C15H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h10-11H,9,12-14H2,1-2H3
InChIKeyHLXDBUZUGXAMOV-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.31
Rot. Bonds5

About tridec-4-en-7,9,11-triynyl acetate

tridec-4-en-7,9,11-triynyl acetate (PubChem CID 163082957) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is tridec-4-en-7,9,11-triynyl acetate.

Molecular Properties

Compound Nametridec-4-en-7,9,11-triynyl acetate
PubChem CID163082957
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Nametridec-4-en-7,9,11-triynyl acetate
SMILESCC#CC#CC#CCC=CCCCOC(C)=O
InChIInChI=1S/C15H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h10-11H,9,12-14H2,1-2H3
InChIKeyHLXDBUZUGXAMOV-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.31
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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Related Compounds

tridec-4-en-7,9,11-triynyl 3-methylbutanoate
CID 162877318
(E)-tridec-4-en-7,9,11-triyn-1-ol
CID 101412524
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
[(4E,9E)-tetradeca-4,9-dienyl] acetate
CID 87225023
[(10Z,14Z)-hexadeca-10,14-dienyl] acetate
CID 102055670
dec-8-enyl acetate
CID 73186998
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
[(E)-8-iodooct-7-enyl] acetate
CID 14157625

Frequently Asked Questions

What is the IUPAC name of tridec-4-en-7,9,11-triynyl acetate?
The IUPAC name of tridec-4-en-7,9,11-triynyl acetate (CID 163082957) is tridec-4-en-7,9,11-triynyl acetate.
What is the SMILES notation for tridec-4-en-7,9,11-triynyl acetate?
The canonical SMILES for tridec-4-en-7,9,11-triynyl acetate is CC#CC#CC#CCC=CCCCOC(C)=O.
What is the InChIKey of tridec-4-en-7,9,11-triynyl acetate?
The InChIKey is HLXDBUZUGXAMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h10-11H,9,12-14H2,1-2H3.
What are the key properties of tridec-4-en-7,9,11-triynyl acetate?
tridec-4-en-7,9,11-triynyl acetate has a molecular weight of 228.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-4-en-7,9,11-triynyl acetate is sourced from PubChem (CID 163082957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).