5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C13H21NO — CID 54397657

IUPAC5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CCNCC
InChIInChI=1S/C13H21NO/c1-5-14-9-7-11-10(2)12(15)6-8-13(11,3)4/h6,8,11,14H,2,5,7,9H2,1,3-4H3
InChIKeyVLDWNMZCDYIVMV-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.32
Rot. Bonds4

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

5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 54397657) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID54397657
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CCNCC
InChIInChI=1S/C13H21NO/c1-5-14-9-7-11-10(2)12(15)6-8-13(11,3)4/h6,8,11,14H,2,5,7,9H2,1,3-4H3
InChIKeyVLDWNMZCDYIVMV-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 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 54397657) is 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1CCNCC.
What is the InChIKey of 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is VLDWNMZCDYIVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-14-9-7-11-10(2)12(15)6-8-13(11,3)4/h6,8,11,14H,2,5,7,9H2,1,3-4H3.
What are the key properties of 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-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 5-[2-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 54397657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).