ethyl 6-phenylhexa-2,3,5-trienoate

C14H14O2 — CID 54037447

IUPACethyl 6-phenylhexa-2,3,5-trienoate
SMILESCCOC(=O)C=C=CC=Cc1ccccc1
InChIInChI=1S/C14H14O2/c1-2-16-14(15)12-8-4-7-11-13-9-5-3-6-10-13/h3-7,9-12H,2H2,1H3
InChIKeyLJYSQBAFRFUNHC-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.97
Rot. Bonds4

About ethyl 6-phenylhexa-2,3,5-trienoate

ethyl 6-phenylhexa-2,3,5-trienoate (PubChem CID 54037447) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 6-phenylhexa-2,3,5-trienoate.

Molecular Properties

Compound Nameethyl 6-phenylhexa-2,3,5-trienoate
PubChem CID54037447
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Nameethyl 6-phenylhexa-2,3,5-trienoate
SMILESCCOC(=O)C=C=CC=Cc1ccccc1
InChIInChI=1S/C14H14O2/c1-2-16-14(15)12-8-4-7-11-13-9-5-3-6-10-13/h3-7,9-12H,2H2,1H3
InChIKeyLJYSQBAFRFUNHC-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.97
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

ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate
CID 102192904
ethyl acetate;stilbene
CID 159556390
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl carbamate;stilbene
CID 175156091
ethyl 6-phenylhexa-2,3-dienoate
CID 122224690
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 168973637
ethyl (NE)-N-[(2Z,4Z)-5-phenylpenta-2,4-dienylidene]carbamate
CID 177450107
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377

Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenylhexa-2,3,5-trienoate?
The IUPAC name of ethyl 6-phenylhexa-2,3,5-trienoate (CID 54037447) is ethyl 6-phenylhexa-2,3,5-trienoate.
What is the SMILES notation for ethyl 6-phenylhexa-2,3,5-trienoate?
The canonical SMILES for ethyl 6-phenylhexa-2,3,5-trienoate is CCOC(=O)C=C=CC=Cc1ccccc1.
What is the InChIKey of ethyl 6-phenylhexa-2,3,5-trienoate?
The InChIKey is LJYSQBAFRFUNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-2-16-14(15)12-8-4-7-11-13-9-5-3-6-10-13/h3-7,9-12H,2H2,1H3.
What are the key properties of ethyl 6-phenylhexa-2,3,5-trienoate?
ethyl 6-phenylhexa-2,3,5-trienoate has a molecular weight of 214.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenylhexa-2,3,5-trienoate is sourced from PubChem (CID 54037447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).