bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one

C17H28N2O3 — CID 66781945

IUPACbis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=C(C)C(N)=O.C=C(C)C(N)=O.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.2C4H7NO/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(2)4(5)6/h4H,5-6H2,1-3H3;2*1H2,2H3,(H2,5,6)
InChIKeyKRJZAJANNXCFJL-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.42
Rot. Bonds2

About bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one

bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 66781945) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namebis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID66781945
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namebis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=C(C)C(N)=O.C=C(C)C(N)=O.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.2C4H7NO/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(2)4(5)6/h4H,5-6H2,1-3H3;2*1H2,2H3,(H2,5,6)
InChIKeyKRJZAJANNXCFJL-UHFFFAOYSA-N
XLogP2.42
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one (CID 66781945) is bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one is C=C(C)C(N)=O.C=C(C)C(N)=O.CC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is KRJZAJANNXCFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.2C4H7NO/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(2)4(5)6/h4H,5-6H2,1-3H3;2*1H2,2H3,(H2,5,6).
What are the key properties of bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one?
bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 308.42 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 66781945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).