4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one

C13H21NO — CID 142667427

IUPAC4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CNCCC
InChIInChI=1S/C13H21NO/c1-5-8-14-9-11-10(2)12(15)6-7-13(11,3)4/h6-7,11,14H,2,5,8-9H2,1,3-4H3
InChIKeyYVMCHYNOZLEYEV-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.32
Rot. Bonds4

About 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one

4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one (PubChem CID 142667427) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one
PubChem CID142667427
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CNCCC
InChIInChI=1S/C13H21NO/c1-5-8-14-9-11-10(2)12(15)6-7-13(11,3)4/h6-7,11,14H,2,5,8-9H2,1,3-4H3
InChIKeyYVMCHYNOZLEYEV-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one (CID 142667427) is 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1CNCCC.
What is the InChIKey of 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one?
The InChIKey is YVMCHYNOZLEYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-8-14-9-11-10(2)12(15)6-7-13(11,3)4/h6-7,11,14H,2,5,8-9H2,1,3-4H3.
What are the key properties of 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one?
4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-5-(propylaminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 142667427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).