ethyl (2E)-2-benzylidenebutanoate

C13H16O2 — CID 6432898

IUPACethyl (2E)-2-benzylidenebutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CC
InChIInChI=1S/C13H16O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyCMDBGQQPIQOIAK-ZRDIBKRKSA-N
MW204.27 g/mol
LogP3.04
Rot. Bonds4

About ethyl (2E)-2-benzylidenebutanoate

ethyl (2E)-2-benzylidenebutanoate (PubChem CID 6432898) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl (2E)-2-benzylidenebutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-benzylidenebutanoate
PubChem CID6432898
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethyl (2E)-2-benzylidenebutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CC
InChIInChI=1S/C13H16O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyCMDBGQQPIQOIAK-ZRDIBKRKSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl (2E)-2-benzylidenebutanoate?
The IUPAC name of ethyl (2E)-2-benzylidenebutanoate (CID 6432898) is ethyl (2E)-2-benzylidenebutanoate.
What is the SMILES notation for ethyl (2E)-2-benzylidenebutanoate?
The canonical SMILES for ethyl (2E)-2-benzylidenebutanoate is CCOC(=O)/C(=C/c1ccccc1)CC.
What is the InChIKey of ethyl (2E)-2-benzylidenebutanoate?
The InChIKey is CMDBGQQPIQOIAK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+.
What are the key properties of ethyl (2E)-2-benzylidenebutanoate?
ethyl (2E)-2-benzylidenebutanoate has a molecular weight of 204.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-benzylidenebutanoate is sourced from PubChem (CID 6432898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).