methyl (E)-4-phenylbut-3-enoate

C11H12O2 — CID 5370649

IUPACmethyl (E)-4-phenylbut-3-enoate
SMILESCOC(=O)C/C=C/c1ccccc1
InChIInChI=1S/C11H12O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKeyVOEDRUGFNJEWGQ-VMPITWQZSA-N
MW176.21 g/mol
LogP2.26
Rot. Bonds3

About methyl (E)-4-phenylbut-3-enoate

methyl (E)-4-phenylbut-3-enoate (PubChem CID 5370649) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl (E)-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-phenylbut-3-enoate
PubChem CID5370649
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namemethyl (E)-4-phenylbut-3-enoate
SMILESCOC(=O)C/C=C/c1ccccc1
InChIInChI=1S/C11H12O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKeyVOEDRUGFNJEWGQ-VMPITWQZSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-phenylbut-3-enoate?
The IUPAC name of methyl (E)-4-phenylbut-3-enoate (CID 5370649) is methyl (E)-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E)-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E)-4-phenylbut-3-enoate is COC(=O)C/C=C/c1ccccc1.
What is the InChIKey of methyl (E)-4-phenylbut-3-enoate?
The InChIKey is VOEDRUGFNJEWGQ-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+.
What are the key properties of methyl (E)-4-phenylbut-3-enoate?
methyl (E)-4-phenylbut-3-enoate has a molecular weight of 176.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-phenylbut-3-enoate is sourced from PubChem (CID 5370649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).