(2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid

C13H14O2 — CID 170872983

IUPAC(2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid
SMILESC/C=C(/C=C(\C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h3-9H,1-2H3,(H,14,15)/b10-9+,11-3-
InChIKeyYYGWIWQXXGXZCJ-WIKYOZNNSA-N
MW202.25 g/mol
LogP3.12
Rot. Bonds3

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

(2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid (PubChem CID 170872983) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid
PubChem CID170872983
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid
SMILESC/C=C(/C=C(\C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h3-9H,1-2H3,(H,14,15)/b10-9+,11-3-
InChIKeyYYGWIWQXXGXZCJ-WIKYOZNNSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.12
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,4E)-5-fluorohexa-2,4-dien-3-yl]benzene
CID 131995426
methylidene-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]phosphane
CID 163826949
2-phenylbut-2-enal;hydrate
CID 172778769
(2Z,4E)-3-phenylhexa-2,4-dienoic acid
CID 10397589
2-methylbut-2-enedioic acid;phthalic acid
CID 67855060
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
CID 173291657
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
4-phenylpent-3-en-2-one
CID 594380
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
5-bromo-4-phenylpent-3-en-2-one
CID 54089835

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid (CID 170872983) is (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid is C/C=C(/C=C(\C)C(=O)O)c1ccccc1.
What is the InChIKey of (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid?
The InChIKey is YYGWIWQXXGXZCJ-WIKYOZNNSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h3-9H,1-2H3,(H,14,15)/b10-9+,11-3-.
What are the key properties of (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid?
(2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid has a molecular weight of 202.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-methyl-4-phenylhexa-2,4-dienoic acid is sourced from PubChem (CID 170872983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).