4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C29H55NO6 — CID 134762467

IUPAC4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C29H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)36-25-26(31)24-35-23-22-27(29(33)34)30(2,3)4/h13-14,26-27,31H,5-12,15-25H2,1-4H3/b14-13+
InChIKeyQVZUWWZJEPBDTI-BUHFOSPRSA-N
MW513.76 g/mol
LogP4.55
Rot. Bonds25

About 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134762467) has the molecular formula C29H55NO6 and a molecular weight of 513.76 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
PubChem CID134762467
Molecular FormulaC29H55NO6
Molecular Weight513.76 g/mol
Exact Mass513.40
IUPAC Name4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C29H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)36-25-26(31)24-35-23-22-27(29(33)34)30(2,3)4/h13-14,26-27,31H,5-12,15-25H2,1-4H3/b14-13+
InChIKeyQVZUWWZJEPBDTI-BUHFOSPRSA-N
XLogP4.55
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.76
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134780847
4-[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 138259018
4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134766052
4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134719720
[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 138175540
[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138155638
4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134771887
4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134785384
4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 138154726
4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
CID 134780493
4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134757525
4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134717812

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134762467) is 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?
The InChIKey is QVZUWWZJEPBDTI-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)36-25-26(31)24-35-23-22-27(29(33)34)30(2,3)4/h13-14,26-27,31H,5-12,15-25H2,1-4H3/b14-13+.
What are the key properties of 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?
4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 513.76 g/mol, XLogP of 4.55, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134762467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).