4-(diethylamino)-4-ethylhex-1-en-3-one

C12H23NO — CID 79061518

IUPAC4-(diethylamino)-4-ethylhex-1-en-3-one
SMILESC=CC(=O)C(CC)(CC)N(CC)CC
InChIInChI=1S/C12H23NO/c1-6-11(14)12(7-2,8-3)13(9-4)10-5/h6H,1,7-10H2,2-5H3
InChIKeyWHMJEIFVTBEGEW-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.64
Rot. Bonds7

About 4-(diethylamino)-4-ethylhex-1-en-3-one

4-(diethylamino)-4-ethylhex-1-en-3-one (PubChem CID 79061518) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-(diethylamino)-4-ethylhex-1-en-3-one.

Molecular Properties

Compound Name4-(diethylamino)-4-ethylhex-1-en-3-one
PubChem CID79061518
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-(diethylamino)-4-ethylhex-1-en-3-one
SMILESC=CC(=O)C(CC)(CC)N(CC)CC
InChIInChI=1S/C12H23NO/c1-6-11(14)12(7-2,8-3)13(9-4)10-5/h6H,1,7-10H2,2-5H3
InChIKeyWHMJEIFVTBEGEW-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.64
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 4-(diethylamino)-4-ethylhex-1-en-3-one?
The IUPAC name of 4-(diethylamino)-4-ethylhex-1-en-3-one (CID 79061518) is 4-(diethylamino)-4-ethylhex-1-en-3-one.
What is the SMILES notation for 4-(diethylamino)-4-ethylhex-1-en-3-one?
The canonical SMILES for 4-(diethylamino)-4-ethylhex-1-en-3-one is C=CC(=O)C(CC)(CC)N(CC)CC.
What is the InChIKey of 4-(diethylamino)-4-ethylhex-1-en-3-one?
The InChIKey is WHMJEIFVTBEGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-6-11(14)12(7-2,8-3)13(9-4)10-5/h6H,1,7-10H2,2-5H3.
What are the key properties of 4-(diethylamino)-4-ethylhex-1-en-3-one?
4-(diethylamino)-4-ethylhex-1-en-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-4-ethylhex-1-en-3-one is sourced from PubChem (CID 79061518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).