2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate

C21H38O6 — CID 166868534

IUPAC2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate
SMILESCCOC(C)(C)CCOC(C)(C)C(=O)/C=C/C(=O)OCC(C)OC(C)(C)C
InChIInChI=1S/C21H38O6/c1-10-25-20(6,7)13-14-26-21(8,9)17(22)11-12-18(23)24-15-16(2)27-19(3,4)5/h11-12,16H,10,13-15H2,1-9H3/b12-11+
InChIKeyNOIHVMPBJGIZJV-VAWYXSNFSA-N
MW386.53 g/mol
LogP3.86
Rot. Bonds12

About 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate

2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate (PubChem CID 166868534) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate
PubChem CID166868534
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate
SMILESCCOC(C)(C)CCOC(C)(C)C(=O)/C=C/C(=O)OCC(C)OC(C)(C)C
InChIInChI=1S/C21H38O6/c1-10-25-20(6,7)13-14-26-21(8,9)17(22)11-12-18(23)24-15-16(2)27-19(3,4)5/h11-12,16H,10,13-15H2,1-9H3/b12-11+
InChIKeyNOIHVMPBJGIZJV-VAWYXSNFSA-N
XLogP3.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate (CID 166868534) is 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate is CCOC(C)(C)CCOC(C)(C)C(=O)/C=C/C(=O)OCC(C)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate?
The InChIKey is NOIHVMPBJGIZJV-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H38O6/c1-10-25-20(6,7)13-14-26-21(8,9)17(22)11-12-18(23)24-15-16(2)27-19(3,4)5/h11-12,16H,10,13-15H2,1-9H3/b12-11+.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate?
2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate has a molecular weight of 386.53 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 166868534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).