(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid

C12H12O2 — CID 774941

IUPAC(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
SMILESCC(=CC(=O)O)/C=C/c1ccccc1
InChIInChI=1S/C12H12O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)/b8-7+,10-9?
InChIKeyQBUCMPDJJMSFCR-JSGCFVPUSA-N
MW188.23 g/mol
LogP2.73
Rot. Bonds3

About (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid

(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid (PubChem CID 774941) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
PubChem CID774941
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
SMILESCC(=CC(=O)O)/C=C/c1ccccc1
InChIInChI=1S/C12H12O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)/b8-7+,10-9?
InChIKeyQBUCMPDJJMSFCR-JSGCFVPUSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.73
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

tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
(2Z,4E)-5-(2-hydroxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 15150197
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(5E,7E)-2,6-dimethyl-8-phenylocta-5,7-dien-4-one
CID 13383969
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid?
The IUPAC name of (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid (CID 774941) is (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid is CC(=CC(=O)O)/C=C/c1ccccc1.
What is the InChIKey of (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid?
The InChIKey is QBUCMPDJJMSFCR-JSGCFVPUSA-N. The full InChI is InChI=1S/C12H12O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)/b8-7+,10-9?.
What are the key properties of (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid?
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid has a molecular weight of 188.23 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 774941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).