(2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid

C19H23NO3 — CID 11758796

IUPAC(2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)C(=O)Nc1c(C)cc(C)cc1C)=C\C(=O)O
InChIInChI=1S/C19H23NO3/c1-12(11-17(21)22)7-6-8-14(3)19(23)20-18-15(4)9-13(2)10-16(18)5/h6-11H,1-5H3,(H,20,23)(H,21,22)/b7-6+,12-11+,14-8+
InChIKeyUIUBMZXDAWORTQ-HUJWONBPSA-N
MW313.40 g/mol
LogP4.08
Rot. Bonds5

About (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid

(2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid (PubChem CID 11758796) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid
PubChem CID11758796
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)C(=O)Nc1c(C)cc(C)cc1C)=C\C(=O)O
InChIInChI=1S/C19H23NO3/c1-12(11-17(21)22)7-6-8-14(3)19(23)20-18-15(4)9-13(2)10-16(18)5/h6-11H,1-5H3,(H,20,23)(H,21,22)/b7-6+,12-11+,14-8+
InChIKeyUIUBMZXDAWORTQ-HUJWONBPSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid (CID 11758796) is (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid is CC(/C=C/C=C(\C)C(=O)Nc1c(C)cc(C)cc1C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid?
The InChIKey is UIUBMZXDAWORTQ-HUJWONBPSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12(11-17(21)22)7-6-8-14(3)19(23)20-18-15(4)9-13(2)10-16(18)5/h6-11H,1-5H3,(H,20,23)(H,21,22)/b7-6+,12-11+,14-8+.
What are the key properties of (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid?
(2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3,7-dimethyl-8-oxo-8-(2,4,6-trimethylanilino)octa-2,4,6-trienoic acid is sourced from PubChem (CID 11758796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).