(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

C29H49NO4 — CID 142470752

IUPAC(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(29(33)34)27(32)25-30(2,3)4/h9-10,12-13,15-16,18-19,27-28,32H,5-8,11,14,17,20-25H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
InChIKeyNOOVQASQKNUFLE-SNPVRQPZSA-N
MW475.71 g/mol
LogP4.91
Rot. Bonds21

About (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate (PubChem CID 142470752) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate.

Molecular Properties

Compound Name(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate
PubChem CID142470752
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Name(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(29(33)34)27(32)25-30(2,3)4/h9-10,12-13,15-16,18-19,27-28,32H,5-8,11,14,17,20-25H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
InChIKeyNOOVQASQKNUFLE-SNPVRQPZSA-N
XLogP4.91
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.71
LogP ≤ 54.91
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 (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate?
The IUPAC name of (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate (CID 142470752) is (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate.
What is the SMILES notation for (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate?
The canonical SMILES for (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C.
What is the InChIKey of (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate?
The InChIKey is NOOVQASQKNUFLE-SNPVRQPZSA-N. The full InChI is InChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(29(33)34)27(32)25-30(2,3)4/h9-10,12-13,15-16,18-19,27-28,32H,5-8,11,14,17,20-25H2,1-4H3/b10-9-,13-12-,16-15-,19-18-.
What are the key properties of (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate?
(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate has a molecular weight of 475.71 g/mol, XLogP of 4.91, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate is sourced from PubChem (CID 142470752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).