3-ethoxy-5-phenylhexa-2,4-dienoic acid

C14H16O3 — CID 71373190

IUPAC3-ethoxy-5-phenylhexa-2,4-dienoic acid
SMILESCCOC(=CC(=O)O)C=C(C)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-17-13(10-14(15)16)9-11(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,15,16)
InChIKeyVHMPZFWCKCCZND-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.09
Rot. Bonds5

About 3-ethoxy-5-phenylhexa-2,4-dienoic acid

3-ethoxy-5-phenylhexa-2,4-dienoic acid (PubChem CID 71373190) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-ethoxy-5-phenylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name3-ethoxy-5-phenylhexa-2,4-dienoic acid
PubChem CID71373190
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-ethoxy-5-phenylhexa-2,4-dienoic acid
SMILESCCOC(=CC(=O)O)C=C(C)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-17-13(10-14(15)16)9-11(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,15,16)
InChIKeyVHMPZFWCKCCZND-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 158970570
CID 158970570
4-phenylpent-3-en-2-one
CID 594380
ethane;4-phenylpent-3-en-2-one
CID 123324566
chloroethane;ethyl benzoate
CID 91175503
methyl (E)-3-phenylbut-2-enoate
CID 5354835
ethyl benzoate;toluene
CID 23150750
ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
CID 134842010
(E)-3-phenyl-N-prop-2-enylbut-2-enamide
CID 6435359
3-phenylbut-2-enoate
CID 6995278
diphenylmethanimine;ethyl acetate
CID 174383582
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
1-chloro-4-phenylpent-3-en-2-one
CID 88656703

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-phenylhexa-2,4-dienoic acid?
The IUPAC name of 3-ethoxy-5-phenylhexa-2,4-dienoic acid (CID 71373190) is 3-ethoxy-5-phenylhexa-2,4-dienoic acid.
What is the SMILES notation for 3-ethoxy-5-phenylhexa-2,4-dienoic acid?
The canonical SMILES for 3-ethoxy-5-phenylhexa-2,4-dienoic acid is CCOC(=CC(=O)O)C=C(C)c1ccccc1.
What is the InChIKey of 3-ethoxy-5-phenylhexa-2,4-dienoic acid?
The InChIKey is VHMPZFWCKCCZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-17-13(10-14(15)16)9-11(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-ethoxy-5-phenylhexa-2,4-dienoic acid?
3-ethoxy-5-phenylhexa-2,4-dienoic acid has a molecular weight of 232.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-phenylhexa-2,4-dienoic acid is sourced from PubChem (CID 71373190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).