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

C25H46O7 — CID 166868533

IUPAC2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
SMILESCOC(C)(C)CCOC(C)(C)CCOC(C)(C)C(=O)/C=C/C(=O)OCC(C)OC(C)(C)C
InChIInChI=1S/C25H46O7/c1-19(32-22(2,3)4)18-29-21(27)13-12-20(26)25(9,10)31-17-15-24(7,8)30-16-14-23(5,6)28-11/h12-13,19H,14-18H2,1-11H3/b13-12+
InChIKeyNFGSJUQHFYLCPD-OUKQBFOZSA-N
MW458.64 g/mol
LogP4.65
Rot. Bonds15

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

2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate (PubChem CID 166868533) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
PubChem CID166868533
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
SMILESCOC(C)(C)CCOC(C)(C)CCOC(C)(C)C(=O)/C=C/C(=O)OCC(C)OC(C)(C)C
InChIInChI=1S/C25H46O7/c1-19(32-22(2,3)4)18-29-21(27)13-12-20(26)25(9,10)31-17-15-24(7,8)30-16-14-23(5,6)28-11/h12-13,19H,14-18H2,1-11H3/b13-12+
InChIKeyNFGSJUQHFYLCPD-OUKQBFOZSA-N
XLogP4.65
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate (CID 166868533) is 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate is COC(C)(C)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-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate?
The InChIKey is NFGSJUQHFYLCPD-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H46O7/c1-19(32-22(2,3)4)18-29-21(27)13-12-20(26)25(9,10)31-17-15-24(7,8)30-16-14-23(5,6)28-11/h12-13,19H,14-18H2,1-11H3/b13-12+.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate?
2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate has a molecular weight of 458.64 g/mol, XLogP of 4.65, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 166868533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).