[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'}

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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).