2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid

C22H35NO3 — CID 171042666

IUPAC2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid
SMILES[2H]/C(CCCC(=O)NCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])C/C([2H])=C(\[2H])CCCCC
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6+,10-9-,13-12-,16-15-/i6D,7D,9D,10D,12D,13D,15D,16D
InChIKeyYLEARPUNMCCKMP-VFVYIREFSA-N
MW369.57 g/mol
LogP5.33
Rot. Bonds16

About 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid

2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid (PubChem CID 171042666) has the molecular formula C22H35NO3 and a molecular weight of 369.57 g/mol. Its IUPAC name is 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid
PubChem CID171042666
Molecular FormulaC22H35NO3
Molecular Weight369.57 g/mol
Exact Mass369.31
IUPAC Name2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid
SMILES[2H]/C(CCCC(=O)NCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])C/C([2H])=C(\[2H])CCCCC
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6+,10-9-,13-12-,16-15-/i6D,7D,9D,10D,12D,13D,15D,16D
InChIKeyYLEARPUNMCCKMP-VFVYIREFSA-N
XLogP5.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid with MolForge

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Related Compounds

5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid
CID 53394032
(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid
CID 171042774
(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid
CID 171042595
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
2-[[2-(pentanoylamino)acetyl]amino]acetic acid
CID 43387772
2-[[(E)-non-5-enoyl]amino]acetic acid
CID 131802989
2-[4-(octanoylamino)butanoylamino]acetic acid
CID 170428184
2-(10-deuteriodecanoylamino)acetic acid
CID 170555179

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid?
The IUPAC name of 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid (CID 171042666) is 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid?
The canonical SMILES for 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid is [2H]/C(CCCC(=O)NCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])C/C([2H])=C(\[2H])CCCCC.
What is the InChIKey of 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid?
The InChIKey is YLEARPUNMCCKMP-VFVYIREFSA-N. The full InChI is InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6+,10-9-,13-12-,16-15-/i6D,7D,9D,10D,12D,13D,15D,16D.
What are the key properties of 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid?
2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid has a molecular weight of 369.57 g/mol, XLogP of 5.33, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid is sourced from PubChem (CID 171042666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).