2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid

C31H47NO3 — CID 71061799

IUPAC2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C31H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(33)32-28-31(27-30(34)35)25-22-20-23-26-31/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,32,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyZRGPBNSPZWFNMF-KUBAVDMBSA-N
MW481.72 g/mol
LogP8.01
Rot. Bonds18

About 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid

2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 71061799) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid
PubChem CID71061799
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Name2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C31H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(33)32-28-31(27-30(34)35)25-22-20-23-26-31/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,32,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyZRGPBNSPZWFNMF-KUBAVDMBSA-N
XLogP8.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid (CID 71061799) is 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid?
The InChIKey is ZRGPBNSPZWFNMF-KUBAVDMBSA-N. The full InChI is InChI=1S/C31H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(33)32-28-31(27-30(34)35)25-22-20-23-26-31/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,32,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid?
2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 481.72 g/mol, XLogP of 8.01, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71061799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).