[3-decanoyloxy-2-(dimethylamino)propyl] decanoate

C25H49NO4 — CID 145001259

IUPAC[3-decanoyloxy-2-(dimethylamino)propyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)N(C)C
InChIInChI=1S/C25H49NO4/c1-5-7-9-11-13-15-17-19-24(27)29-21-23(26(3)4)22-30-25(28)20-18-16-14-12-10-8-6-2/h23H,5-22H2,1-4H3
InChIKeyFZMWYZYVKLIVNV-UHFFFAOYSA-N
MW427.67 g/mol
LogP6.28
Rot. Bonds21

About [3-decanoyloxy-2-(dimethylamino)propyl] decanoate

[3-decanoyloxy-2-(dimethylamino)propyl] decanoate (PubChem CID 145001259) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is [3-decanoyloxy-2-(dimethylamino)propyl] decanoate.

Molecular Properties

Compound Name[3-decanoyloxy-2-(dimethylamino)propyl] decanoate
PubChem CID145001259
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name[3-decanoyloxy-2-(dimethylamino)propyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)N(C)C
InChIInChI=1S/C25H49NO4/c1-5-7-9-11-13-15-17-19-24(27)29-21-23(26(3)4)22-30-25(28)20-18-16-14-12-10-8-6-2/h23H,5-22H2,1-4H3
InChIKeyFZMWYZYVKLIVNV-UHFFFAOYSA-N
XLogP6.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)pentadecyl tetradecanoate
CID 57435958
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
2,2-diaminoethyl octadecanoate
CID 57048039
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092

Frequently Asked Questions

What is the IUPAC name of [3-decanoyloxy-2-(dimethylamino)propyl] decanoate?
The IUPAC name of [3-decanoyloxy-2-(dimethylamino)propyl] decanoate (CID 145001259) is [3-decanoyloxy-2-(dimethylamino)propyl] decanoate.
What is the SMILES notation for [3-decanoyloxy-2-(dimethylamino)propyl] decanoate?
The canonical SMILES for [3-decanoyloxy-2-(dimethylamino)propyl] decanoate is CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)N(C)C.
What is the InChIKey of [3-decanoyloxy-2-(dimethylamino)propyl] decanoate?
The InChIKey is FZMWYZYVKLIVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-5-7-9-11-13-15-17-19-24(27)29-21-23(26(3)4)22-30-25(28)20-18-16-14-12-10-8-6-2/h23H,5-22H2,1-4H3.
What are the key properties of [3-decanoyloxy-2-(dimethylamino)propyl] decanoate?
[3-decanoyloxy-2-(dimethylamino)propyl] decanoate has a molecular weight of 427.67 g/mol, XLogP of 6.28, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-decanoyloxy-2-(dimethylamino)propyl] decanoate is sourced from PubChem (CID 145001259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).