diethyl 2-acetyl-4-benzylidenepentanedioate

C18H22O5 — CID 71411268

IUPACdiethyl 2-acetyl-4-benzylidenepentanedioate
SMILESCCOC(=O)C(=Cc1ccccc1)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H22O5/c1-4-22-17(20)15(11-14-9-7-6-8-10-14)12-16(13(3)19)18(21)23-5-2/h6-11,16H,4-5,12H2,1-3H3
InChIKeyMGUMLHMJLQEWQS-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.79
Rot. Bonds8

About diethyl 2-acetyl-4-benzylidenepentanedioate

diethyl 2-acetyl-4-benzylidenepentanedioate (PubChem CID 71411268) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is diethyl 2-acetyl-4-benzylidenepentanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-4-benzylidenepentanedioate
PubChem CID71411268
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namediethyl 2-acetyl-4-benzylidenepentanedioate
SMILESCCOC(=O)C(=Cc1ccccc1)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H22O5/c1-4-22-17(20)15(11-14-9-7-6-8-10-14)12-16(13(3)19)18(21)23-5-2/h6-11,16H,4-5,12H2,1-3H3
InChIKeyMGUMLHMJLQEWQS-UHFFFAOYSA-N
XLogP2.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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ethyl 2-benzylidenedecanoate
CID 70212022
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
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CID 101392631
2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid
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diethyl 2-acetyl-4-heptylidenepentanedioate
CID 71411269
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CID 102231153
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CID 70582415

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-4-benzylidenepentanedioate?
The IUPAC name of diethyl 2-acetyl-4-benzylidenepentanedioate (CID 71411268) is diethyl 2-acetyl-4-benzylidenepentanedioate.
What is the SMILES notation for diethyl 2-acetyl-4-benzylidenepentanedioate?
The canonical SMILES for diethyl 2-acetyl-4-benzylidenepentanedioate is CCOC(=O)C(=Cc1ccccc1)CC(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-4-benzylidenepentanedioate?
The InChIKey is MGUMLHMJLQEWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-22-17(20)15(11-14-9-7-6-8-10-14)12-16(13(3)19)18(21)23-5-2/h6-11,16H,4-5,12H2,1-3H3.
What are the key properties of diethyl 2-acetyl-4-benzylidenepentanedioate?
diethyl 2-acetyl-4-benzylidenepentanedioate has a molecular weight of 318.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-4-benzylidenepentanedioate is sourced from PubChem (CID 71411268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).