azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate

C18H34N2O8-2 — CID 20517212

IUPACazane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate
SMILESN.N.O=C([O-])CCCCC(=O)OCCCCCCOC(=O)CCCCC(=O)[O-]
InChIInChI=1S/C18H30O8.2H3N/c19-15(20)9-3-5-11-17(23)25-13-7-1-2-8-14-26-18(24)12-6-4-10-16(21)22;;/h1-14H2,(H,19,20)(H,21,22);2*1H3/p-2
InChIKeyAVDFPLLYPXFADJ-UHFFFAOYSA-L
MW406.48 g/mol
LogP0.58
Rot. Bonds17

About azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate

azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate (PubChem CID 20517212) has the molecular formula C18H34N2O8-2 and a molecular weight of 406.48 g/mol. Its IUPAC name is azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate.

Molecular Properties

Compound Nameazane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate
PubChem CID20517212
Molecular FormulaC18H34N2O8-2
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Nameazane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate
SMILESN.N.O=C([O-])CCCCC(=O)OCCCCCCOC(=O)CCCCC(=O)[O-]
InChIInChI=1S/C18H30O8.2H3N/c19-15(20)9-3-5-11-17(23)25-13-7-1-2-8-14-26-18(24)12-6-4-10-16(21)22;;/h1-14H2,(H,19,20)(H,21,22);2*1H3/p-2
InChIKeyAVDFPLLYPXFADJ-UHFFFAOYSA-L
XLogP0.58
TPSA202.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
6-(4-hydroxybutoxy)-6-oxohexanoate
CID 22388755
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
disodium;21-(3-oxidopropanoyloxy)henicosanoate
CID 175797482
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
8-bromooctyl 7-bromoheptanoate
CID 102434527
bis(4-hydroxybutyl) octanedioate
CID 58519863
10-bromodecyl 8-bromooctanoate
CID 71420607

Frequently Asked Questions

What is the IUPAC name of azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate?
The IUPAC name of azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate (CID 20517212) is azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate.
What is the SMILES notation for azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate?
The canonical SMILES for azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate is N.N.O=C([O-])CCCCC(=O)OCCCCCCOC(=O)CCCCC(=O)[O-].
What is the InChIKey of azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate?
The InChIKey is AVDFPLLYPXFADJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30O8.2H3N/c19-15(20)9-3-5-11-17(23)25-13-7-1-2-8-14-26-18(24)12-6-4-10-16(21)22;;/h1-14H2,(H,19,20)(H,21,22);2*1H3/p-2.
What are the key properties of azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate?
azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate has a molecular weight of 406.48 g/mol, XLogP of 0.58, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate is sourced from PubChem (CID 20517212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).