(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione

C15H19NO2 — CID 70796761

IUPAC(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
SMILESCN(C)/C=C/C(=O)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-15(2,13(17)10-11-16(3)4)14(18)12-8-6-5-7-9-12/h5-11H,1-4H3/b11-10+
InChIKeyWHFAROFZZHBOPL-ZHACJKMWSA-N
MW245.32 g/mol
LogP2.54
Rot. Bonds5

About (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione

(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione (PubChem CID 70796761) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
PubChem CID70796761
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
SMILESCN(C)/C=C/C(=O)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-15(2,13(17)10-11-16(3)4)14(18)12-8-6-5-7-9-12/h5-11H,1-4H3/b11-10+
InChIKeyWHFAROFZZHBOPL-ZHACJKMWSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione?
The IUPAC name of (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione (CID 70796761) is (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione.
What is the SMILES notation for (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione?
The canonical SMILES for (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione is CN(C)/C=C/C(=O)C(C)(C)C(=O)c1ccccc1.
What is the InChIKey of (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione?
The InChIKey is WHFAROFZZHBOPL-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2,13(17)10-11-16(3)4)14(18)12-8-6-5-7-9-12/h5-11H,1-4H3/b11-10+.
What are the key properties of (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione?
(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione has a molecular weight of 245.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione is sourced from PubChem (CID 70796761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).