3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C12H21NO4 — CID 156962568

IUPAC3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC/C=C/CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h5-6,10H,7-9H2,1-4H3/b6-5+
InChIKeyFKCFAOUKERDIER-AATRIKPKSA-N
MW243.30 g/mol
LogP-0.29
Rot. Bonds7

About 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962568) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962568
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC/C=C/CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h5-6,10H,7-9H2,1-4H3/b6-5+
InChIKeyFKCFAOUKERDIER-AATRIKPKSA-N
XLogP-0.29
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962611
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-[(5E,7E)-nona-5,7-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962746
3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962718
3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961591
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-[(5E,9E)-11-carboxyundeca-5,9-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961834
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 23319428
(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 171117727

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962568) is 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate is C/C=C/CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is FKCFAOUKERDIER-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h5-6,10H,7-9H2,1-4H3/b6-5+.
What are the key properties of 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 243.30 g/mol, XLogP of -0.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).