[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate

C22H36O2 — CID 124937607

IUPAC[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
SMILESCCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCCOC(C)=O
InChIInChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7+,11-10+,14-13-,17-16+
InChIKeyRKNFFTAYULCRTQ-XQZPKBTBSA-N
MW332.53 g/mol
LogP6.70
Rot. Bonds15

About [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate

[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate (PubChem CID 124937607) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate.

Molecular Properties

Compound Name[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
PubChem CID124937607
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
SMILESCCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCCOC(C)=O
InChIInChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7+,11-10+,14-13-,17-16+
InChIKeyRKNFFTAYULCRTQ-XQZPKBTBSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.70
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'}

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Related Compounds

[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[(Z)-dec-5-enyl] acetate
CID 5363513
[(Z)-tridec-8-enyl] acetate
CID 10014538
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
heptadeca-9,11-dienyl acetate
CID 168861599
decyl octadeca-9,12-dienyl carbonate
CID 54461571

Frequently Asked Questions

What is the IUPAC name of [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate?
The IUPAC name of [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate (CID 124937607) is [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate.
What is the SMILES notation for [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate?
The canonical SMILES for [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate is CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCCOC(C)=O.
What is the InChIKey of [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate?
The InChIKey is RKNFFTAYULCRTQ-XQZPKBTBSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7+,11-10+,14-13-,17-16+.
What are the key properties of [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate?
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate has a molecular weight of 332.53 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate is sourced from PubChem (CID 124937607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).