3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate

C12H23NO5 — CID 118194969

IUPAC3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeySHDVOJJCEZGPBX-UHFFFAOYSA-N
MW261.32 g/mol
LogP-1.09
Rot. Bonds8

About 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 118194969) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID118194969
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeySHDVOJJCEZGPBX-UHFFFAOYSA-N
XLogP-1.09
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 169441884
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-[(Z)-3-hydroxyoct-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464491
3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962611
3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961424
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 53340052
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-[(E)-3-hydroxydodec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961762
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
CID 78076337

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 118194969) is 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate is CCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is SHDVOJJCEZGPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 261.32 g/mol, XLogP of -1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 118194969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).