tetradeca-4,6,13-trienyl acetate

C16H26O2 — CID 162896966

IUPACtetradeca-4,6,13-trienyl acetate
SMILESC=CCCCCCC=CC=CCCCOC(C)=O
InChIInChI=1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3,9-12H,1,4-8,13-15H2,2H3
InChIKeyJOLLUOGLMYSUGU-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.58
Rot. Bonds11

About tetradeca-4,6,13-trienyl acetate

tetradeca-4,6,13-trienyl acetate (PubChem CID 162896966) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is tetradeca-4,6,13-trienyl acetate.

Molecular Properties

Compound Nametetradeca-4,6,13-trienyl acetate
PubChem CID162896966
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nametetradeca-4,6,13-trienyl acetate
SMILESC=CCCCCCC=CC=CCCCOC(C)=O
InChIInChI=1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3,9-12H,1,4-8,13-15H2,2H3
InChIKeyJOLLUOGLMYSUGU-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.58
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
hex-5-enyl acetate
CID 537536
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
[(9Z,11E)-tetradeca-9,11-dienyl] acetate
CID 6441057
heptadeca-9,11-dienyl acetate
CID 168861599
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate
CID 162316436
[(16E)-4-oxononadeca-16,18-dienyl] acetate
CID 155469080

Frequently Asked Questions

What is the IUPAC name of tetradeca-4,6,13-trienyl acetate?
The IUPAC name of tetradeca-4,6,13-trienyl acetate (CID 162896966) is tetradeca-4,6,13-trienyl acetate.
What is the SMILES notation for tetradeca-4,6,13-trienyl acetate?
The canonical SMILES for tetradeca-4,6,13-trienyl acetate is C=CCCCCCC=CC=CCCCOC(C)=O.
What is the InChIKey of tetradeca-4,6,13-trienyl acetate?
The InChIKey is JOLLUOGLMYSUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3,9-12H,1,4-8,13-15H2,2H3.
What are the key properties of tetradeca-4,6,13-trienyl acetate?
tetradeca-4,6,13-trienyl acetate has a molecular weight of 250.38 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradeca-4,6,13-trienyl acetate is sourced from PubChem (CID 162896966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).