(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid

C16H18O4 — CID 88730717

IUPAC(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid
SMILESCCOC(=O)/C(=C/C=C/CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H18O4/c1-2-20-16(19)14(15(17)18)12-8-4-7-11-13-9-5-3-6-10-13/h3-6,8-10,12H,2,7,11H2,1H3,(H,17,18)/b8-4+,14-12+
InChIKeyGIARNTCWSICATK-RRJQSJTRSA-N
MW274.32 g/mol
LogP2.75
Rot. Bonds7

About (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid

(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid (PubChem CID 88730717) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid
PubChem CID88730717
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid
SMILESCCOC(=O)/C(=C/C=C/CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H18O4/c1-2-20-16(19)14(15(17)18)12-8-4-7-11-13-9-5-3-6-10-13/h3-6,8-10,12H,2,7,11H2,1H3,(H,17,18)/b8-4+,14-12+
InChIKeyGIARNTCWSICATK-RRJQSJTRSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid
CID 173010127
ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
CID 143963074
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate
CID 135580735
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
CID 122393603
diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate
CID 132534724

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid (CID 88730717) is (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid is CCOC(=O)/C(=C/C=C/CCc1ccccc1)C(=O)O.
What is the InChIKey of (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid?
The InChIKey is GIARNTCWSICATK-RRJQSJTRSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-20-16(19)14(15(17)18)12-8-4-7-11-13-9-5-3-6-10-13/h3-6,8-10,12H,2,7,11H2,1H3,(H,17,18)/b8-4+,14-12+.
What are the key properties of (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid?
(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid is sourced from PubChem (CID 88730717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).