2-phenylethyl (4E)-hexa-2,4-dienoate

C14H16O2 — CID 137320029

IUPAC2-phenylethyl (4E)-hexa-2,4-dienoate
SMILESC/C=C/C=CC(=O)OCCc1ccccc1
InChIInChI=1S/C14H16O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3/b3-2+,10-5?
InChIKeyPPZYQYDDSJRELL-QAWBQXDQSA-N
MW216.28 g/mol
LogP2.90
Rot. Bonds5

About 2-phenylethyl (4E)-hexa-2,4-dienoate

2-phenylethyl (4E)-hexa-2,4-dienoate (PubChem CID 137320029) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-phenylethyl (4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name2-phenylethyl (4E)-hexa-2,4-dienoate
PubChem CID137320029
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-phenylethyl (4E)-hexa-2,4-dienoate
SMILESC/C=C/C=CC(=O)OCCc1ccccc1
InChIInChI=1S/C14H16O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3/b3-2+,10-5?
InChIKeyPPZYQYDDSJRELL-QAWBQXDQSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl (E)-but-2-enoate
CID 5354304
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
2-phenylethyl 4-phenylbut-2-enoate
CID 151426246
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
azane;(2E,4E)-hexa-2,4-dienoic acid;3-phenylpropan-1-ol
CID 174845810
2-phenylethyl (E)-6-methylhept-2-enoate
CID 155384300
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
2-[(2E,4E)-hexa-2,4-dienoyl]oxyethyl 4-hydroxybenzoate
CID 174381920
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
2-phenylethyl acetate
CID 7654
2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate
CID 55314879
benzyl (E)-but-2-enoate
CID 5356259

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4E)-hexa-2,4-dienoate?
The IUPAC name of 2-phenylethyl (4E)-hexa-2,4-dienoate (CID 137320029) is 2-phenylethyl (4E)-hexa-2,4-dienoate.
What is the SMILES notation for 2-phenylethyl (4E)-hexa-2,4-dienoate?
The canonical SMILES for 2-phenylethyl (4E)-hexa-2,4-dienoate is C/C=C/C=CC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (4E)-hexa-2,4-dienoate?
The InChIKey is PPZYQYDDSJRELL-QAWBQXDQSA-N. The full InChI is InChI=1S/C14H16O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3/b3-2+,10-5?.
What are the key properties of 2-phenylethyl (4E)-hexa-2,4-dienoate?
2-phenylethyl (4E)-hexa-2,4-dienoate has a molecular weight of 216.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4E)-hexa-2,4-dienoate is sourced from PubChem (CID 137320029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).