2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid

C19H29NO2 — CID 70467446

IUPAC2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid
SMILESCCCCC(CC)CC(=Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C19H29NO2/c1-5-7-8-15(6-2)13-17(19(21)22)14-16-9-11-18(12-10-16)20(3)4/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,22)
InChIKeyXUVHFNUPNSDGRY-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.83
Rot. Bonds9

About 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid

2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid (PubChem CID 70467446) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid
PubChem CID70467446
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid
SMILESCCCCC(CC)CC(=Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C19H29NO2/c1-5-7-8-15(6-2)13-17(19(21)22)14-16-9-11-18(12-10-16)20(3)4/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,22)
InChIKeyXUVHFNUPNSDGRY-UHFFFAOYSA-N
XLogP4.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid (CID 70467446) is 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid is CCCCC(CC)CC(=Cc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid?
The InChIKey is XUVHFNUPNSDGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-5-7-8-15(6-2)13-17(19(21)22)14-16-9-11-18(12-10-16)20(3)4/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,22).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid?
2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid has a molecular weight of 303.45 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid is sourced from PubChem (CID 70467446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).