trideca-1,4,7-trienyl acetate

C15H24O2 — CID 151112026

IUPACtrideca-1,4,7-trienyl acetate
SMILESCCCCCC=CCC=CCC=COC(C)=O
InChIInChI=1S/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3
InChIKeyMQILJUUBCUTSSG-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.54
Rot. Bonds9

About trideca-1,4,7-trienyl acetate

trideca-1,4,7-trienyl acetate (PubChem CID 151112026) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is trideca-1,4,7-trienyl acetate.

Molecular Properties

Compound Nametrideca-1,4,7-trienyl acetate
PubChem CID151112026
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nametrideca-1,4,7-trienyl acetate
SMILESCCCCCC=CCC=CCC=COC(C)=O
InChIInChI=1S/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3
InChIKeyMQILJUUBCUTSSG-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1E,4E)-dodeca-1,4-dienyl] acetate
CID 171363895
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
[(E)-hexadec-1-enyl] acetate
CID 5376351
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
[(9Z)-dodeca-1,9-dienyl] acetate
CID 88595728
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725

Frequently Asked Questions

What is the IUPAC name of trideca-1,4,7-trienyl acetate?
The IUPAC name of trideca-1,4,7-trienyl acetate (CID 151112026) is trideca-1,4,7-trienyl acetate.
What is the SMILES notation for trideca-1,4,7-trienyl acetate?
The canonical SMILES for trideca-1,4,7-trienyl acetate is CCCCCC=CCC=CCC=COC(C)=O.
What is the InChIKey of trideca-1,4,7-trienyl acetate?
The InChIKey is MQILJUUBCUTSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3.
What are the key properties of trideca-1,4,7-trienyl acetate?
trideca-1,4,7-trienyl acetate has a molecular weight of 236.35 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trideca-1,4,7-trienyl acetate is sourced from PubChem (CID 151112026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).