(2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid

C16H20O2 — CID 166794691

IUPAC(2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid
SMILESCCCC/C(=C\C=C(\C)c1ccccc1)C(=O)O
InChIInChI=1S/C16H20O2/c1-3-4-8-15(16(17)18)12-11-13(2)14-9-6-5-7-10-14/h5-7,9-12H,3-4,8H2,1-2H3,(H,17,18)/b13-11-,15-12+
InChIKeyIEMWGZJGSLKJQF-OWTZWGKBSA-N
MW244.33 g/mol
LogP4.29
Rot. Bonds6

About (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid

(2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid (PubChem CID 166794691) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid
PubChem CID166794691
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid
SMILESCCCC/C(=C\C=C(\C)c1ccccc1)C(=O)O
InChIInChI=1S/C16H20O2/c1-3-4-8-15(16(17)18)12-11-13(2)14-9-6-5-7-10-14/h5-7,9-12H,3-4,8H2,1-2H3,(H,17,18)/b13-11-,15-12+
InChIKeyIEMWGZJGSLKJQF-OWTZWGKBSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(2E)-2-benzylidenehexanoic acid
CID 5354388
ethane;1-phenylpentan-1-one
CID 143728184
5-ethylhepta-2,4-dien-2-ylbenzene
CID 91182032
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
hexane;1-phenylethanone
CID 160797049
(2E)-2-benzylideneheptanoic acid
CID 14318164
1,1-diphenylhept-1-en-3-one
CID 69091035
[(E)-hept-2-en-3-yl]benzene
CID 14568345
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
N-hexyl-3-phenylbut-2-en-1-imine
CID 66742213
2-(hydroxymethylidene)hexanoic acid
CID 87593168

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid (CID 166794691) is (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid is CCCC/C(=C\C=C(\C)c1ccccc1)C(=O)O.
What is the InChIKey of (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid?
The InChIKey is IEMWGZJGSLKJQF-OWTZWGKBSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-4-8-15(16(17)18)12-11-13(2)14-9-6-5-7-10-14/h5-7,9-12H,3-4,8H2,1-2H3,(H,17,18)/b13-11-,15-12+.
What are the key properties of (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid?
(2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid has a molecular weight of 244.33 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid is sourced from PubChem (CID 166794691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).