(7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate

C27H43NO4 — CID 172651895

IUPAC(7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)26(27(31)32)25(30)23-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25-26,30H,5,8,11,14,17,20-23H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyJTRFKPVMCGAUDZ-WMPRHZDHSA-N
MW445.64 g/mol
LogP3.91
Rot. Bonds18

About (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate

(7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate (PubChem CID 172651895) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Name(7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate
PubChem CID172651895
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)26(27(31)32)25(30)23-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25-26,30H,5,8,11,14,17,20-23H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyJTRFKPVMCGAUDZ-WMPRHZDHSA-N
XLogP3.91
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate?
The IUPAC name of (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate (CID 172651895) is (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C.
What is the InChIKey of (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate?
The InChIKey is JTRFKPVMCGAUDZ-WMPRHZDHSA-N. The full InChI is InChI=1S/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)26(27(31)32)25(30)23-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25-26,30H,5,8,11,14,17,20-23H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate?
(7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate has a molecular weight of 445.64 g/mol, XLogP of 3.91, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10Z,13Z,16Z,19Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxodocosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 172651895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).