4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid

C24H41NO2 — CID 11976801

IUPAC4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNCCCC(=O)O
InChIInChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(26)27/h6-7,9-10,12-13,15-16,25H,2-5,8,11,14,17-23H2,1H3,(H,26,27)/b7-6-,10-9-,13-12-,16-15-
InChIKeyDTRXJFORYIDSHY-DOFZRALJSA-N
MW375.60 g/mol
LogP6.59
Rot. Bonds19

About 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid

4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid (PubChem CID 11976801) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid
PubChem CID11976801
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNCCCC(=O)O
InChIInChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(26)27/h6-7,9-10,12-13,15-16,25H,2-5,8,11,14,17-23H2,1H3,(H,26,27)/b7-6-,10-9-,13-12-,16-15-
InChIKeyDTRXJFORYIDSHY-DOFZRALJSA-N
XLogP6.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 56.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid?
The IUPAC name of 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid (CID 11976801) is 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid?
The canonical SMILES for 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNCCCC(=O)O.
What is the InChIKey of 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid?
The InChIKey is DTRXJFORYIDSHY-DOFZRALJSA-N. The full InChI is InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(26)27/h6-7,9-10,12-13,15-16,25H,2-5,8,11,14,17-23H2,1H3,(H,26,27)/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid?
4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid has a molecular weight of 375.60 g/mol, XLogP of 6.59, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]butanoic acid is sourced from PubChem (CID 11976801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).