(2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid

C11H12O3 — CID 871785

IUPAC(2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid
SMILESCC(/C=C/c1ccc(C)o1)=C\C(=O)O
InChIInChI=1S/C11H12O3/c1-8(7-11(12)13)3-5-10-6-4-9(2)14-10/h3-7H,1-2H3,(H,12,13)/b5-3+,8-7+
InChIKeyHFJUOHSFXVJLLK-VSAQMIDASA-N
MW192.21 g/mol
LogP2.63
Rot. Bonds3

About (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid

(2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid (PubChem CID 871785) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid
PubChem CID871785
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid
SMILESCC(/C=C/c1ccc(C)o1)=C\C(=O)O
InChIInChI=1S/C11H12O3/c1-8(7-11(12)13)3-5-10-6-4-9(2)14-10/h3-7H,1-2H3,(H,12,13)/b5-3+,8-7+
InChIKeyHFJUOHSFXVJLLK-VSAQMIDASA-N
XLogP2.63
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid (CID 871785) is (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid is CC(/C=C/c1ccc(C)o1)=C\C(=O)O.
What is the InChIKey of (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid?
The InChIKey is HFJUOHSFXVJLLK-VSAQMIDASA-N. The full InChI is InChI=1S/C11H12O3/c1-8(7-11(12)13)3-5-10-6-4-9(2)14-10/h3-7H,1-2H3,(H,12,13)/b5-3+,8-7+.
What are the key properties of (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid?
(2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(5-methylfuran-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 871785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).