2-phenylethyl (E)-but-2-enoate

C12H14O2 — CID 5354304

IUPAC2-phenylethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCc1ccccc1
InChIInChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+
InChIKeyDVHGIHSWUYRIPZ-QHHAFSJGSA-N
MW190.24 g/mol
LogP2.35
Rot. Bonds4

About 2-phenylethyl (E)-but-2-enoate

2-phenylethyl (E)-but-2-enoate (PubChem CID 5354304) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-phenylethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-but-2-enoate
PubChem CID5354304
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-phenylethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCc1ccccc1
InChIInChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+
InChIKeyDVHGIHSWUYRIPZ-QHHAFSJGSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.35
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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Related Compounds

2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
benzyl (E)-but-2-enoate
CID 5356259
2-phenylethyl 4-phenylbut-2-enoate
CID 151426246
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
2-phenylethyl (E)-6-methylhept-2-enoate
CID 155384300
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
2-phenylethyl acetate
CID 7654
acetic acid;2-phenylethyl acetate
CID 174791962
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
(6-phenyl-5-silyloxyhexyl) but-2-enoate
CID 173095834
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E)-but-2-enoate?
The IUPAC name of 2-phenylethyl (E)-but-2-enoate (CID 5354304) is 2-phenylethyl (E)-but-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-but-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-but-2-enoate is C/C=C/C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-but-2-enoate?
The InChIKey is DVHGIHSWUYRIPZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+.
What are the key properties of 2-phenylethyl (E)-but-2-enoate?
2-phenylethyl (E)-but-2-enoate has a molecular weight of 190.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E)-but-2-enoate is sourced from PubChem (CID 5354304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).