ethyl (E)-4-ethyl-4-phenylhex-2-enoate

C16H22O2 — CID 67597719

IUPACethyl (E)-4-ethyl-4-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/C(CC)(CC)c1ccccc1
InChIInChI=1S/C16H22O2/c1-4-16(5-2,13-12-15(17)18-6-3)14-10-8-7-9-11-14/h7-13H,4-6H2,1-3H3/b13-12+
InChIKeyJGUOFCDSLPGLCC-OUKQBFOZSA-N
MW246.35 g/mol
LogP3.86
Rot. Bonds6

About ethyl (E)-4-ethyl-4-phenylhex-2-enoate

ethyl (E)-4-ethyl-4-phenylhex-2-enoate (PubChem CID 67597719) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl (E)-4-ethyl-4-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-ethyl-4-phenylhex-2-enoate
PubChem CID67597719
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl (E)-4-ethyl-4-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/C(CC)(CC)c1ccccc1
InChIInChI=1S/C16H22O2/c1-4-16(5-2,13-12-15(17)18-6-3)14-10-8-7-9-11-14/h7-13H,4-6H2,1-3H3/b13-12+
InChIKeyJGUOFCDSLPGLCC-OUKQBFOZSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.86
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

ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
CID 11292027
ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate
CID 177493092
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
CID 138972057
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
CID 102461541
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E)-but-2-enoate;styrene
CID 174773304
ethyl (Z)-3-diphenylphosphanylprop-2-enoate
CID 10826890

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-ethyl-4-phenylhex-2-enoate?
The IUPAC name of ethyl (E)-4-ethyl-4-phenylhex-2-enoate (CID 67597719) is ethyl (E)-4-ethyl-4-phenylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-ethyl-4-phenylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-ethyl-4-phenylhex-2-enoate is CCOC(=O)/C=C/C(CC)(CC)c1ccccc1.
What is the InChIKey of ethyl (E)-4-ethyl-4-phenylhex-2-enoate?
The InChIKey is JGUOFCDSLPGLCC-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-16(5-2,13-12-15(17)18-6-3)14-10-8-7-9-11-14/h7-13H,4-6H2,1-3H3/b13-12+.
What are the key properties of ethyl (E)-4-ethyl-4-phenylhex-2-enoate?
ethyl (E)-4-ethyl-4-phenylhex-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-ethyl-4-phenylhex-2-enoate is sourced from PubChem (CID 67597719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).