(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate

C29H45NO4 — CID 143599483

IUPAC(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(31)29(34,25-28(32)33)26-30(2,3)4/h13-24,34H,5-12,25-26H2,1-4H3/t29-/m1/s1
InChIKeyYZTBCOIZQZUGOY-GDLZYMKVSA-N
MW471.68 g/mol
LogP4.61
Rot. Bonds19

About (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate

(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate (PubChem CID 143599483) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate
PubChem CID143599483
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(31)29(34,25-28(32)33)26-30(2,3)4/h13-24,34H,5-12,25-26H2,1-4H3/t29-/m1/s1
InChIKeyYZTBCOIZQZUGOY-GDLZYMKVSA-N
XLogP4.61
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
CID 145391111
(E,3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadec-5-enoate
CID 171559208
(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate
CID 156963711
(2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 21145301
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
lithium docosa-2,4,6,8,10,12-hexaenoate
CID 74087716
sodium icosa-2,4,6,8-tetraenoate
CID 165168536
silver icosa-2,4,6,8,10-pentaenoate
CID 173148678
sodium docosa-2,4,6,8,10,12-hexaenoate
CID 173150739
potassium (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 23712824
silver docosa-2,4,6,8,10,12-hexaenoate
CID 173148941
(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate
CID 173464830

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate?
The IUPAC name of (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate (CID 143599483) is (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate.
What is the SMILES notation for (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate?
The canonical SMILES for (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate?
The InChIKey is YZTBCOIZQZUGOY-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(31)29(34,25-28(32)33)26-30(2,3)4/h13-24,34H,5-12,25-26H2,1-4H3/t29-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate?
(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate has a molecular weight of 471.68 g/mol, XLogP of 4.61, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate is sourced from PubChem (CID 143599483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).