3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C15H27NO5 — CID 71464491

IUPAC3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C\CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H27NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h6-7,12-13,17H,5,8-11H2,1-4H3/b7-6-
InChIKeyYVCSXKPTXFIUHA-SREVYHEPSA-N
MW301.38 g/mol
LogP-0.15
Rot. Bonds10

About 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 71464491) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID71464491
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C\CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H27NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h6-7,12-13,17H,5,8-11H2,1-4H3/b7-6-
InChIKeyYVCSXKPTXFIUHA-SREVYHEPSA-N
XLogP-0.15
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962611
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 169441884
[3-carboxy-2-[(5E,9E)-3-hydroxytrideca-5,9-dienoyl]oxypropyl]-trimethylazanium
CID 156961969
3-[(E)-3-hydroxydodec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961762
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962524
3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962568
3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
CID 78076337
3-[(4E,7E,11E,13E,16E,19E)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962510
3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962547
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464594

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 71464491) is 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CC/C=C\CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is YVCSXKPTXFIUHA-SREVYHEPSA-N. The full InChI is InChI=1S/C15H27NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h6-7,12-13,17H,5,8-11H2,1-4H3/b7-6-.
What are the key properties of 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 301.38 g/mol, XLogP of -0.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 71464491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).