3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate

C29H45NO5 — CID 156962524

IUPAC3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CC(O)/C=C/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-26(31)22-19-16-17-20-23-29(34)35-27(24-28(32)33)25-30(2,3)4/h6-7,9-10,12-13,15-19,22,26-27,31H,5,8,11,14,20-21,23-25H2,1-4H3/b7-6+,10-9+,13-12+,17-16+,18-15+,22-19+
InChIKeySIKRBCBTMHIBGN-GXEHRHPWSA-N
MW487.68 g/mol
LogP4.19
Rot. Bonds19

About 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962524) has the molecular formula C29H45NO5 and a molecular weight of 487.68 g/mol. Its IUPAC name is 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962524
Molecular FormulaC29H45NO5
Molecular Weight487.68 g/mol
Exact Mass487.33
IUPAC Name3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CC(O)/C=C/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-26(31)22-19-16-17-20-23-29(34)35-27(24-28(32)33)25-30(2,3)4/h6-7,9-10,12-13,15-19,22,26-27,31H,5,8,11,14,20-21,23-25H2,1-4H3/b7-6+,10-9+,13-12+,17-16+,18-15+,22-19+
InChIKeySIKRBCBTMHIBGN-GXEHRHPWSA-N
XLogP4.19
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4E,7E,11E,13E,16E,19E)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962510
[3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962517
3-[(4E,7E,10E,13E,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962518
3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962547
3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961577
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464594
3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464491
[3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium
CID 53477840
methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate
CID 89234678
3-[(5E,8E,10E,12E,14E)-icosa-5,8,10,12,14-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962474
(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate
CID 146681088
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962524) is 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/CC(O)/C=C/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is SIKRBCBTMHIBGN-GXEHRHPWSA-N. The full InChI is InChI=1S/C29H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-26(31)22-19-16-17-20-23-29(34)35-27(24-28(32)33)25-30(2,3)4/h6-7,9-10,12-13,15-19,22,26-27,31H,5,8,11,14,20-21,23-25H2,1-4H3/b7-6+,10-9+,13-12+,17-16+,18-15+,22-19+.
What are the key properties of 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 487.68 g/mol, XLogP of 4.19, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).