methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate

C21H32O4 — CID 23426968

IUPACmethyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H32O4/c1-4-5-6-7-10-13-16-20(25-19(2)22)17-14-11-8-9-12-15-18-21(23)24-3/h5-6,8,10-11,13-14,17,20H,4,7,9,12,15-16,18H2,1-3H3/b6-5-,11-8-,13-10-,17-14+/t20-/m0/s1
InChIKeyBKAYLLLWYFZLCL-LGUCHNBZSA-N
MW348.48 g/mol
LogP5.07
Rot. Bonds13

About methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate

methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate (PubChem CID 23426968) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate.

Molecular Properties

Compound Namemethyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
PubChem CID23426968
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H32O4/c1-4-5-6-7-10-13-16-20(25-19(2)22)17-14-11-8-9-12-15-18-21(23)24-3/h5-6,8,10-11,13-14,17,20H,4,7,9,12,15-16,18H2,1-3H3/b6-5-,11-8-,13-10-,17-14+/t20-/m0/s1
InChIKeyBKAYLLLWYFZLCL-LGUCHNBZSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate?
The IUPAC name of methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate (CID 23426968) is methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate.
What is the SMILES notation for methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate?
The canonical SMILES for methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate is CC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate?
The InChIKey is BKAYLLLWYFZLCL-LGUCHNBZSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-5-6-7-10-13-16-20(25-19(2)22)17-14-11-8-9-12-15-18-21(23)24-3/h5-6,8,10-11,13-14,17,20H,4,7,9,12,15-16,18H2,1-3H3/b6-5-,11-8-,13-10-,17-14+/t20-/m0/s1.
What are the key properties of methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate?
methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate has a molecular weight of 348.48 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate is sourced from PubChem (CID 23426968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).