ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate

C17H20O4 — CID 15882365

IUPACethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)C(C)C(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C17H20O4/c1-5-21-17(20)14(12(4)15(18)11(2)3)16(19)13-9-7-6-8-10-13/h6-10,12,14H,2,5H2,1,3-4H3
InChIKeyMBLXXDLVRIYBGZ-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate

ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate (PubChem CID 15882365) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
PubChem CID15882365
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)C(C)C(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C17H20O4/c1-5-21-17(20)14(12(4)15(18)11(2)3)16(19)13-9-7-6-8-10-13/h6-10,12,14H,2,5H2,1,3-4H3
InChIKeyMBLXXDLVRIYBGZ-UHFFFAOYSA-N
XLogP2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
CID 12814273
ethyl (2R,3R)-2-hydroxy-3-methyl-4-phenylpent-4-enoate
CID 122375941
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
CID 134842010
ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
CID 102170302
ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate
CID 172994244
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate?
The IUPAC name of ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate (CID 15882365) is ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate.
What is the SMILES notation for ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate?
The canonical SMILES for ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate is C=C(C)C(=O)C(C)C(C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate?
The InChIKey is MBLXXDLVRIYBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-21-17(20)14(12(4)15(18)11(2)3)16(19)13-9-7-6-8-10-13/h6-10,12,14H,2,5H2,1,3-4H3.
What are the key properties of ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate?
ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate has a molecular weight of 288.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 15882365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).