(E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one

C13H25NO — CID 134579114

IUPAC(E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one
SMILESCCN(CC)C/C=C/C(=O)CC(C)(C)C
InChIInChI=1S/C13H25NO/c1-6-14(7-2)10-8-9-12(15)11-13(3,4)5/h8-9H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyNSKBDNXJAGAZEI-CMDGGOBGSA-N
MW211.35 g/mol
LogP2.89
Rot. Bonds6

About (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one

(E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one (PubChem CID 134579114) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one
PubChem CID134579114
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one
SMILESCCN(CC)C/C=C/C(=O)CC(C)(C)C
InChIInChI=1S/C13H25NO/c1-6-14(7-2)10-8-9-12(15)11-13(3,4)5/h8-9H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyNSKBDNXJAGAZEI-CMDGGOBGSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.89
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 (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one?
The IUPAC name of (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one (CID 134579114) is (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one.
What is the SMILES notation for (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one?
The canonical SMILES for (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one is CCN(CC)C/C=C/C(=O)CC(C)(C)C.
What is the InChIKey of (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one?
The InChIKey is NSKBDNXJAGAZEI-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H25NO/c1-6-14(7-2)10-8-9-12(15)11-13(3,4)5/h8-9H,6-7,10-11H2,1-5H3/b9-8+.
What are the key properties of (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one?
(E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one has a molecular weight of 211.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one is sourced from PubChem (CID 134579114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).