ethyl 3-phenylhex-5-enoate

C14H18O2 — CID 11481375

IUPACethyl 3-phenylhex-5-enoate
SMILESC=CCC(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-8-13(11-14(15)16-4-2)12-9-6-5-7-10-12/h3,5-7,9-10,13H,1,4,8,11H2,2H3
InChIKeyUCCFGLPTTAVVDF-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.30
Rot. Bonds6

About ethyl 3-phenylhex-5-enoate

ethyl 3-phenylhex-5-enoate (PubChem CID 11481375) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is ethyl 3-phenylhex-5-enoate.

Molecular Properties

Compound Nameethyl 3-phenylhex-5-enoate
PubChem CID11481375
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameethyl 3-phenylhex-5-enoate
SMILESC=CCC(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-8-13(11-14(15)16-4-2)12-9-6-5-7-10-12/h3,5-7,9-10,13H,1,4,8,11H2,2H3
InChIKeyUCCFGLPTTAVVDF-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate
CID 44820576
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
CID 15921970

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylhex-5-enoate?
The IUPAC name of ethyl 3-phenylhex-5-enoate (CID 11481375) is ethyl 3-phenylhex-5-enoate.
What is the SMILES notation for ethyl 3-phenylhex-5-enoate?
The canonical SMILES for ethyl 3-phenylhex-5-enoate is C=CCC(CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-phenylhex-5-enoate?
The InChIKey is UCCFGLPTTAVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-8-13(11-14(15)16-4-2)12-9-6-5-7-10-12/h3,5-7,9-10,13H,1,4,8,11H2,2H3.
What are the key properties of ethyl 3-phenylhex-5-enoate?
ethyl 3-phenylhex-5-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylhex-5-enoate is sourced from PubChem (CID 11481375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).