methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate

C13H27NO5 — CID 138532639

IUPACmethyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate
SMILESCOOC(=O)CNCCC(C)(C)OCCC(C)OC
InChIInChI=1S/C13H27NO5/c1-11(16-4)6-9-18-13(2,3)7-8-14-10-12(15)19-17-5/h11,14H,6-10H2,1-5H3
InChIKeyYUAOVLNICNLPNJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.29
Rot. Bonds11

About methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate

methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate (PubChem CID 138532639) has the molecular formula C13H27NO5 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate
PubChem CID138532639
Molecular FormulaC13H27NO5
Molecular Weight277.36 g/mol
Exact Mass277.19
IUPAC Namemethyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate
SMILESCOOC(=O)CNCCC(C)(C)OCCC(C)OC
InChIInChI=1S/C13H27NO5/c1-11(16-4)6-9-18-13(2,3)7-8-14-10-12(15)19-17-5/h11,14H,6-10H2,1-5H3
InChIKeyYUAOVLNICNLPNJ-UHFFFAOYSA-N
XLogP1.29
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate?
The IUPAC name of methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate (CID 138532639) is methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate.
What is the SMILES notation for methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate?
The canonical SMILES for methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate is COOC(=O)CNCCC(C)(C)OCCC(C)OC.
What is the InChIKey of methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate?
The InChIKey is YUAOVLNICNLPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5/c1-11(16-4)6-9-18-13(2,3)7-8-14-10-12(15)19-17-5/h11,14H,6-10H2,1-5H3.
What are the key properties of methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate?
methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate has a molecular weight of 277.36 g/mol, XLogP of 1.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-methoxybutoxy)-3-methylbutyl]amino]ethaneperoxoate is sourced from PubChem (CID 138532639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).