1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate

C15H18O4 — CID 102507617

IUPAC1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
SMILESCCOC(=O)/C(=C/c1ccccc1)CCC(=O)OC
InChIInChI=1S/C15H18O4/c1-3-19-15(17)13(9-10-14(16)18-2)11-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/b13-11+
InChIKeyCWEYRKVKOUEVTO-ACCUITESSA-N
MW262.31 g/mol
LogP2.59
Rot. Bonds6

About 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate

1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate (PubChem CID 102507617) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
PubChem CID102507617
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
SMILESCCOC(=O)/C(=C/c1ccccc1)CCC(=O)OC
InChIInChI=1S/C15H18O4/c1-3-19-15(17)13(9-10-14(16)18-2)11-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/b13-11+
InChIKeyCWEYRKVKOUEVTO-ACCUITESSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate (CID 102507617) is 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate is CCOC(=O)/C(=C/c1ccccc1)CCC(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate?
The InChIKey is CWEYRKVKOUEVTO-ACCUITESSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-19-15(17)13(9-10-14(16)18-2)11-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/b13-11+.
What are the key properties of 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate?
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate has a molecular weight of 262.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate is sourced from PubChem (CID 102507617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).