sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate

C22H38NNaO4 — CID 153316563

IUPACsodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate
SMILESCCC(O)CC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C22H39NO4.Na/c1-2-20(24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(25)23-19-22(26)27;/h10-13,20,24H,2-9,14-19H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1/b12-10-,13-11-;
InChIKeyBREJJPKGMBCQIY-KTUALKGKSA-M
MW403.54 g/mol
LogP0.42
Rot. Bonds18

About sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate

sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate (PubChem CID 153316563) has the molecular formula C22H38NNaO4 and a molecular weight of 403.54 g/mol. Its IUPAC name is sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate
PubChem CID153316563
Molecular FormulaC22H38NNaO4
Molecular Weight403.54 g/mol
Exact Mass403.27
IUPAC Namesodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate
SMILESCCC(O)CC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C22H39NO4.Na/c1-2-20(24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(25)23-19-22(26)27;/h10-13,20,24H,2-9,14-19H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1/b12-10-,13-11-;
InChIKeyBREJJPKGMBCQIY-KTUALKGKSA-M
XLogP0.42
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate?
The IUPAC name of sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate (CID 153316563) is sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate.
What is the SMILES notation for sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate?
The canonical SMILES for sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate is CCC(O)CC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate?
The InChIKey is BREJJPKGMBCQIY-KTUALKGKSA-M. The full InChI is InChI=1S/C22H39NO4.Na/c1-2-20(24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(25)23-19-22(26)27;/h10-13,20,24H,2-9,14-19H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1/b12-10-,13-11-;.
What are the key properties of sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate?
sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate has a molecular weight of 403.54 g/mol, XLogP of 0.42, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(5Z,14Z)-18-hydroxyicosa-5,14-dienoyl]amino]acetate is sourced from PubChem (CID 153316563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).