[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate

C20H35NO8 — CID 135233988

IUPAC[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)(COC(=O)CCC)COC(=O)CNC
InChIInChI=1S/C20H35NO8/c1-5-8-16(22)26-12-20(13-27-17(23)9-6-2,14-28-18(24)10-7-3)15-29-19(25)11-21-4/h21H,5-15H2,1-4H3
InChIKeyFUOGBYVLIHHDPP-UHFFFAOYSA-N
MW417.50 g/mol
LogP1.77
Rot. Bonds16

About [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate

[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate (PubChem CID 135233988) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate.

Molecular Properties

Compound Name[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate
PubChem CID135233988
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Name[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)(COC(=O)CCC)COC(=O)CNC
InChIInChI=1S/C20H35NO8/c1-5-8-16(22)26-12-20(13-27-17(23)9-6-2,14-28-18(24)10-7-3)15-29-19(25)11-21-4/h21H,5-15H2,1-4H3
InChIKeyFUOGBYVLIHHDPP-UHFFFAOYSA-N
XLogP1.77
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
CID 90212421
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
CID 160575600
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
butyl 2-(methylamino)acetate;methane
CID 157477406
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
CID 130418328
[2-[(2-aminoacetyl)amino]-3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]propyl] 2-(methylamino)acetate
CID 121432211

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate?
The IUPAC name of [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate (CID 135233988) is [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate.
What is the SMILES notation for [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate?
The canonical SMILES for [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate is CCCC(=O)OCC(COC(=O)CCC)(COC(=O)CCC)COC(=O)CNC.
What is the InChIKey of [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate?
The InChIKey is FUOGBYVLIHHDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO8/c1-5-8-16(22)26-12-20(13-27-17(23)9-6-2,14-28-18(24)10-7-3)15-29-19(25)11-21-4/h21H,5-15H2,1-4H3.
What are the key properties of [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate?
[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate has a molecular weight of 417.50 g/mol, XLogP of 1.77, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate is sourced from PubChem (CID 135233988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).