methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate

C25H37NO3 — CID 86696158

IUPACmethyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)OC
InChIInChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-23H2,1-2H3,(H,26,27)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyVTTGQZNTDJQOSC-JDPCYWKWSA-N
MW399.58 g/mol
LogP5.75
Rot. Bonds16

About methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate

methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate (PubChem CID 86696158) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate
PubChem CID86696158
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Namemethyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)OC
InChIInChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-23H2,1-2H3,(H,26,27)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyVTTGQZNTDJQOSC-JDPCYWKWSA-N
XLogP5.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate?
The IUPAC name of methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate (CID 86696158) is methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate?
The InChIKey is VTTGQZNTDJQOSC-JDPCYWKWSA-N. The full InChI is InChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-23H2,1-2H3,(H,26,27)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate?
methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate has a molecular weight of 399.58 g/mol, XLogP of 5.75, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetate is sourced from PubChem (CID 86696158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).