bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid

C66H114N2O8 — CID 161452911

IUPACbis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid
SMILESC1CCNCC1.C1CC[NH2+]CC1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-]
InChIInChI=1S/2C20H30O2.2C8H16O2.2C5H11N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;2*1-3-5-7(6-4-2)8(9)10;2*1-2-4-6-5-3-1/h2*3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);2*7H,3-6H2,1-2H3,(H,9,10);2*6H,1-5H2/b2*4-3-,7-6-,10-9-,13-12-,16-15-;;;;
InChIKeyWATPGTNSRJGPNW-WCGZPBTLSA-N
MW1063.64 g/mol
LogP15.72
Rot. Bonds36

About bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid

bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid (PubChem CID 161452911) has the molecular formula C66H114N2O8 and a molecular weight of 1063.64 g/mol. Its IUPAC name is bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid.

Molecular Properties

Compound Namebis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid
PubChem CID161452911
Molecular FormulaC66H114N2O8
Molecular Weight1063.64 g/mol
Exact Mass1062.86
IUPAC Namebis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid
SMILESC1CCNCC1.C1CC[NH2+]CC1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-]
InChIInChI=1S/2C20H30O2.2C8H16O2.2C5H11N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;2*1-3-5-7(6-4-2)8(9)10;2*1-2-4-6-5-3-1/h2*3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);2*7H,3-6H2,1-2H3,(H,9,10);2*6H,1-5H2/b2*4-3-,7-6-,10-9-,13-12-,16-15-;;;;
InChIKeyWATPGTNSRJGPNW-WCGZPBTLSA-N
XLogP15.72
TPSA180.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.64
LogP ≤ 515.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid?
The IUPAC name of bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid (CID 161452911) is bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid.
What is the SMILES notation for bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid?
The canonical SMILES for bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid is C1CCNCC1.C1CC[NH2+]CC1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].
What is the InChIKey of bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid?
The InChIKey is WATPGTNSRJGPNW-WCGZPBTLSA-N. The full InChI is InChI=1S/2C20H30O2.2C8H16O2.2C5H11N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;2*1-3-5-7(6-4-2)8(9)10;2*1-2-4-6-5-3-1/h2*3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);2*7H,3-6H2,1-2H3,(H,9,10);2*6H,1-5H2/b2*4-3-,7-6-,10-9-,13-12-,16-15-;;;;.
What are the key properties of bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid?
bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid has a molecular weight of 1063.64 g/mol, XLogP of 15.72, 36 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);piperidine;piperidin-1-ium;2-propylpentanoate;2-propylpentanoic acid is sourced from PubChem (CID 161452911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).