3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate

C22H40N2O9 — CID 87185335

IUPAC3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H21NO5.C11H19NO4/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4;1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h8-9,13H,5-7H2,1-4H3;5-6,9H,7-8H2,1-4H3
InChIKeyGMCWCRYXNBGOIV-UHFFFAOYSA-N
MW476.57 g/mol
LogP-2.16
Rot. Bonds13

About 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate

3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 87185335) has the molecular formula C22H40N2O9 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID87185335
Molecular FormulaC22H40N2O9
Molecular Weight476.57 g/mol
Exact Mass476.27
IUPAC Name3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H21NO5.C11H19NO4/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4;1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h8-9,13H,5-7H2,1-4H3;5-6,9H,7-8H2,1-4H3
InChIKeyGMCWCRYXNBGOIV-UHFFFAOYSA-N
XLogP-2.16
TPSA153.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962568
3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962611
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961424
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464491
3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962724

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 87185335) is 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate is CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is GMCWCRYXNBGOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5.C11H19NO4/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4;1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h8-9,13H,5-7H2,1-4H3;5-6,9H,7-8H2,1-4H3.
What are the key properties of 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 476.57 g/mol, XLogP of -2.16, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87185335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).