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

C11H21NO — CID 59412420

IUPAC(E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one
SMILESCN(C)C/C=C/C(=O)CC(C)(C)C
InChIInChI=1S/C11H21NO/c1-11(2,3)9-10(13)7-6-8-12(4)5/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyXIQDCQWBXNXAAN-VOTSOKGWSA-N
MW183.29 g/mol
LogP2.11
Rot. Bonds4

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

(E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one (PubChem CID 59412420) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one
PubChem CID59412420
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one
SMILESCN(C)C/C=C/C(=O)CC(C)(C)C
InChIInChI=1S/C11H21NO/c1-11(2,3)9-10(13)7-6-8-12(4)5/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyXIQDCQWBXNXAAN-VOTSOKGWSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.11
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-(dimethylamino)-6,6-dimethylhept-2-en-4-one?
The IUPAC name of (E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one (CID 59412420) is (E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one.
What is the SMILES notation for (E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one?
The canonical SMILES for (E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one is CN(C)C/C=C/C(=O)CC(C)(C)C.
What is the InChIKey of (E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one?
The InChIKey is XIQDCQWBXNXAAN-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H21NO/c1-11(2,3)9-10(13)7-6-8-12(4)5/h6-7H,8-9H2,1-5H3/b7-6+.
What are the key properties of (E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one?
(E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one has a molecular weight of 183.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one is sourced from PubChem (CID 59412420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).