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

C33H57NO4 — CID 159911888

IUPAC(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate
SMILESC1CC[NH2+]CC1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCC(CCC)C(=O)[O-]
InChIInChI=1S/C20H30O2.C8H16O2.C5H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-3-5-7(6-4-2)8(9)10;1-2-4-6-5-3-1/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);7H,3-6H2,1-2H3,(H,9,10);6H,1-5H2/b4-3-,7-6-,10-9-,13-12-,16-15-;;
InChIKeyNXGXHFBUJPIFLA-LIJGWLRISA-N
MW531.82 g/mol
LogP6.68
Rot. Bonds18

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

(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate (PubChem CID 159911888) has the molecular formula C33H57NO4 and a molecular weight of 531.82 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate
PubChem CID159911888
Molecular FormulaC33H57NO4
Molecular Weight531.82 g/mol
Exact Mass531.43
IUPAC Name(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate
SMILESC1CC[NH2+]CC1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCC(CCC)C(=O)[O-]
InChIInChI=1S/C20H30O2.C8H16O2.C5H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-3-5-7(6-4-2)8(9)10;1-2-4-6-5-3-1/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);7H,3-6H2,1-2H3,(H,9,10);6H,1-5H2/b4-3-,7-6-,10-9-,13-12-,16-15-;;
InChIKeyNXGXHFBUJPIFLA-LIJGWLRISA-N
XLogP6.68
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate?
The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate (CID 159911888) is (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate.
What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate?
The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate is C1CC[NH2+]CC1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCC(CCC)C(=O)[O-].
What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate?
The InChIKey is NXGXHFBUJPIFLA-LIJGWLRISA-N. The full InChI is InChI=1S/C20H30O2.C8H16O2.C5H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-3-5-7(6-4-2)8(9)10;1-2-4-6-5-3-1/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);7H,3-6H2,1-2H3,(H,9,10);6H,1-5H2/b4-3-,7-6-,10-9-,13-12-,16-15-;;.
What are the key properties of (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate?
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate has a molecular weight of 531.82 g/mol, XLogP of 6.68, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;piperidin-1-ium;2-propylpentanoate is sourced from PubChem (CID 159911888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).