methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C21H32O2 — CID 5367433

IUPACmethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC
InChIInChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+
InChIKeyQWDCYFDDFPWISL-ZACMJQCDSA-N
MW316.49 g/mol
LogP6.08
Rot. Bonds13

About methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 5367433) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Namemethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
PubChem CID5367433
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC
InChIInChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+
InChIKeyQWDCYFDDFPWISL-ZACMJQCDSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.08
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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Frequently Asked Questions

What is the IUPAC name of methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 5367433) is methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC.
What is the InChIKey of methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is QWDCYFDDFPWISL-ZACMJQCDSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+.
What are the key properties of methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 316.49 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 5367433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).