[5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate

C21H32O5 — CID 23239390

IUPAC[5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate
SMILESCCC1=C(COC(=O)C(C)(C)C)C(=O)C(C)(/C=C(\C)C(=O)C(C)CC)O1
InChIInChI=1S/C21H32O5/c1-9-13(3)17(22)14(4)11-21(8)18(23)15(16(10-2)26-21)12-25-19(24)20(5,6)7/h11,13H,9-10,12H2,1-8H3/b14-11+
InChIKeyFWFFEDBHOYONEC-SDNWHVSQSA-N
MW364.48 g/mol
LogP4.16
Rot. Bonds7

About [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate

[5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 23239390) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID23239390
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate
SMILESCCC1=C(COC(=O)C(C)(C)C)C(=O)C(C)(/C=C(\C)C(=O)C(C)CC)O1
InChIInChI=1S/C21H32O5/c1-9-13(3)17(22)14(4)11-21(8)18(23)15(16(10-2)26-21)12-25-19(24)20(5,6)7/h11,13H,9-10,12H2,1-8H3/b14-11+
InChIKeyFWFFEDBHOYONEC-SDNWHVSQSA-N
XLogP4.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate (CID 23239390) is [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate is CCC1=C(COC(=O)C(C)(C)C)C(=O)C(C)(/C=C(\C)C(=O)C(C)CC)O1.
What is the InChIKey of [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FWFFEDBHOYONEC-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H32O5/c1-9-13(3)17(22)14(4)11-21(8)18(23)15(16(10-2)26-21)12-25-19(24)20(5,6)7/h11,13H,9-10,12H2,1-8H3/b14-11+.
What are the key properties of [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate?
[5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 364.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 23239390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).