3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate

C32H62N2O6 — CID 174833737

IUPAC3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)CC(O)CC(=O)[O-]
InChIInChI=1S/C25H47NO3.C7H15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4;1-8(2,3)5-6(9)4-7(10)11/h9-10,12-13,24H,5-8,11,14-23H2,1-4H3;6,9H,4-5H2,1-3H3/b10-9-,13-12-;
InChIKeyCVXMAZHQIODDBI-SCNCTLMVSA-N
MW570.86 g/mol
LogP3.22
Rot. Bonds24

About 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate

3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate (PubChem CID 174833737) has the molecular formula C32H62N2O6 and a molecular weight of 570.86 g/mol. Its IUPAC name is 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate
PubChem CID174833737
Molecular FormulaC32H62N2O6
Molecular Weight570.86 g/mol
Exact Mass570.46
IUPAC Name3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)CC(O)CC(=O)[O-]
InChIInChI=1S/C25H47NO3.C7H15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4;1-8(2,3)5-6(9)4-7(10)11/h9-10,12-13,24H,5-8,11,14-23H2,1-4H3;6,9H,4-5H2,1-3H3/b10-9-,13-12-;
InChIKeyCVXMAZHQIODDBI-SCNCTLMVSA-N
XLogP3.22
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.86
LogP ≤ 53.22
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'}

Analyze 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate with MolForge

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Related Compounds

3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate
CID 174998020
3-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464545
3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 51000598
3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962554
(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 171117727
3-[(E)-3-hydroxydodec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961762
3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
CID 78076337
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate (CID 174833737) is 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)CC(O)CC(=O)[O-].
What is the InChIKey of 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate?
The InChIKey is CVXMAZHQIODDBI-SCNCTLMVSA-N. The full InChI is InChI=1S/C25H47NO3.C7H15NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4;1-8(2,3)5-6(9)4-7(10)11/h9-10,12-13,24H,5-8,11,14-23H2,1-4H3;6,9H,4-5H2,1-3H3/b10-9-,13-12-;.
What are the key properties of 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate?
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate has a molecular weight of 570.86 g/mol, XLogP of 3.22, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 174833737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).