[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate

C27H51NO5 — CID 86719412

IUPAC[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)NC1(C)COC(C)(C)OC1
InChIInChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)31-21-24(29)28-27(4)22-32-26(2,3)33-23-27/h5-23H2,1-4H3,(H,28,29)
InChIKeyXHQMASGSIKNGES-UHFFFAOYSA-N
MW469.71 g/mol
LogP6.45
Rot. Bonds19

About [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate

[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate (PubChem CID 86719412) has the molecular formula C27H51NO5 and a molecular weight of 469.71 g/mol. Its IUPAC name is [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate
PubChem CID86719412
Molecular FormulaC27H51NO5
Molecular Weight469.71 g/mol
Exact Mass469.38
IUPAC Name[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)NC1(C)COC(C)(C)OC1
InChIInChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)31-21-24(29)28-27(4)22-32-26(2,3)33-23-27/h5-23H2,1-4H3,(H,28,29)
InChIKeyXHQMASGSIKNGES-UHFFFAOYSA-N
XLogP6.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate with MolForge

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Related Compounds

[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate
CID 90844971
N-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]octadecanamide
CID 129305066
N-(5-methyl-2-oxo-1,3-dioxan-5-yl)dodecanamide
CID 18996056
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
N-(2-methyloxiran-2-yl)octadecanamide
CID 141168952
(2-chlorooxy-2-oxoethyl) octadecanoate
CID 174708264
2-methylprop-2-enyl octadecanoate
CID 21312845
[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate
CID 172621222
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate?
The IUPAC name of [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate (CID 86719412) is [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate.
What is the SMILES notation for [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate?
The canonical SMILES for [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(=O)NC1(C)COC(C)(C)OC1.
What is the InChIKey of [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate?
The InChIKey is XHQMASGSIKNGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)31-21-24(29)28-27(4)22-32-26(2,3)33-23-27/h5-23H2,1-4H3,(H,28,29).
What are the key properties of [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate?
[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate has a molecular weight of 469.71 g/mol, XLogP of 6.45, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate is sourced from PubChem (CID 86719412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).