5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C12H19NO — CID 18320283

IUPAC5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CN(C)C
InChIInChI=1S/C12H19NO/c1-9-10(8-13(4)5)12(2,3)7-6-11(9)14/h6-7,10H,1,8H2,2-5H3
InChIKeyHYWCJUSWXRXUHY-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.89
Rot. Bonds2

About 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320283) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320283
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CN(C)C
InChIInChI=1S/C12H19NO/c1-9-10(8-13(4)5)12(2,3)7-6-11(9)14/h6-7,10H,1,8H2,2-5H3
InChIKeyHYWCJUSWXRXUHY-UHFFFAOYSA-N
XLogP1.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320283) is 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is HYWCJUSWXRXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-9-10(8-13(4)5)12(2,3)7-6-11(9)14/h6-7,10H,1,8H2,2-5H3.
What are the key properties of 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).