[3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate

C20H33NO8 — CID 161281078

IUPAC[3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate
SMILESC#CCCC(=O)CCCOC(COC(=O)CCCOC)COC(=O)NCCOC
InChIInChI=1S/C20H33NO8/c1-4-5-8-17(22)9-6-13-27-18(15-28-19(23)10-7-12-25-2)16-29-20(24)21-11-14-26-3/h1,18H,5-16H2,2-3H3,(H,21,24)
InChIKeyDFDXDOCASDCVCB-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.48
Rot. Bonds18

About [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate

[3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate (PubChem CID 161281078) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate.

Molecular Properties

Compound Name[3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate
PubChem CID161281078
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Name[3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate
SMILESC#CCCC(=O)CCCOC(COC(=O)CCCOC)COC(=O)NCCOC
InChIInChI=1S/C20H33NO8/c1-4-5-8-17(22)9-6-13-27-18(15-28-19(23)10-7-12-25-2)16-29-20(24)21-11-14-26-3/h1,18H,5-16H2,2-3H3,(H,21,24)
InChIKeyDFDXDOCASDCVCB-UHFFFAOYSA-N
XLogP1.48
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxyoct-7-yn-4-one
CID 65092248
[2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate
CID 58242283
[2-(5-aminooxy-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;carbanide;vanadium
CID 163544048
1-(2-methoxyethylamino)hex-5-yn-2-one
CID 116591614
[(2R)-2,3-di(tetradecoxy)propyl] N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 162468032
[3-(ethylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-ethylcarbamate
CID 58729864
4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid
CID 59728788
methane;[3-(methylcarbamoyloxy)-2-(4-oxohexoxy)propyl] N-methylcarbamate
CID 158361308
2-(hex-5-ynoyloxymethyl)-3-methoxypropanoic acid
CID 174359628
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate?
The IUPAC name of [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate (CID 161281078) is [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate.
What is the SMILES notation for [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate?
The canonical SMILES for [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate is C#CCCC(=O)CCCOC(COC(=O)CCCOC)COC(=O)NCCOC.
What is the InChIKey of [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate?
The InChIKey is DFDXDOCASDCVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO8/c1-4-5-8-17(22)9-6-13-27-18(15-28-19(23)10-7-12-25-2)16-29-20(24)21-11-14-26-3/h1,18H,5-16H2,2-3H3,(H,21,24).
What are the key properties of [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate?
[3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate has a molecular weight of 415.48 g/mol, XLogP of 1.48, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate is sourced from PubChem (CID 161281078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).