ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate

C16H33NO3 — CID 103284924

IUPACethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate
SMILESCCCC(C)COCCC(C)(NC(C)C)C(=O)OCC
InChIInChI=1S/C16H33NO3/c1-7-9-14(5)12-19-11-10-16(6,17-13(3)4)15(18)20-8-2/h13-14,17H,7-12H2,1-6H3
InChIKeyMWHSGZCWRAXYMJ-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.15
Rot. Bonds11

About ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate

ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate (PubChem CID 103284924) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate
PubChem CID103284924
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Nameethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate
SMILESCCCC(C)COCCC(C)(NC(C)C)C(=O)OCC
InChIInChI=1S/C16H33NO3/c1-7-9-14(5)12-19-11-10-16(6,17-13(3)4)15(18)20-8-2/h13-14,17H,7-12H2,1-6H3
InChIKeyMWHSGZCWRAXYMJ-UHFFFAOYSA-N
XLogP3.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate (CID 103284924) is ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate is CCCC(C)COCCC(C)(NC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate?
The InChIKey is MWHSGZCWRAXYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-7-9-14(5)12-19-11-10-16(6,17-13(3)4)15(18)20-8-2/h13-14,17H,7-12H2,1-6H3.
What are the key properties of ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate?
ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate has a molecular weight of 287.44 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 103284924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).