2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one

C19H25NO2 — CID 788283

IUPAC2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)CC1=O
InChIInChI=1S/C19H25NO2/c1-5-9-16(21)18-15(12-19(2,3)13-17(18)22)20(4)14-10-7-6-8-11-14/h6-8,10-11H,5,9,12-13H2,1-4H3
InChIKeyOAWORAZSMAEIBE-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.14
Rot. Bonds5

About 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one

2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one (PubChem CID 788283) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one
PubChem CID788283
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)CC1=O
InChIInChI=1S/C19H25NO2/c1-5-9-16(21)18-15(12-19(2,3)13-17(18)22)20(4)14-10-7-6-8-11-14/h6-8,10-11H,5,9,12-13H2,1-4H3
InChIKeyOAWORAZSMAEIBE-UHFFFAOYSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one?
The IUPAC name of 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one (CID 788283) is 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one.
What is the SMILES notation for 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one?
The canonical SMILES for 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one is CCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)CC1=O.
What is the InChIKey of 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one?
The InChIKey is OAWORAZSMAEIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-9-16(21)18-15(12-19(2,3)13-17(18)22)20(4)14-10-7-6-8-11-14/h6-8,10-11H,5,9,12-13H2,1-4H3.
What are the key properties of 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one?
2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one has a molecular weight of 299.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one is sourced from PubChem (CID 788283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).