5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C14H23NO — CID 18320392

IUPAC5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CN(CC)CC
InChIInChI=1S/C14H23NO/c1-6-15(7-2)10-12-11(3)13(16)8-9-14(12,4)5/h8-9,12H,3,6-7,10H2,1-2,4-5H3
InChIKeyUAAAPDSKPKYOOK-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.67
Rot. Bonds4

About 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320392) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320392
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CN(CC)CC
InChIInChI=1S/C14H23NO/c1-6-15(7-2)10-12-11(3)13(16)8-9-14(12,4)5/h8-9,12H,3,6-7,10H2,1-2,4-5H3
InChIKeyUAAAPDSKPKYOOK-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.67
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-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320392) is 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1CN(CC)CC.
What is the InChIKey of 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is UAAAPDSKPKYOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-6-15(7-2)10-12-11(3)13(16)8-9-14(12,4)5/h8-9,12H,3,6-7,10H2,1-2,4-5H3.
What are the key properties of 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).