(E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one

C13H25NO2 — CID 134579112

IUPAC(E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one
SMILESCOCCN(C)C/C=C/C(=O)CC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-13(2,3)11-12(15)7-6-8-14(4)9-10-16-5/h6-7H,8-11H2,1-5H3/b7-6+
InChIKeyQUDLJVNTGILKCL-VOTSOKGWSA-N
MW227.35 g/mol
LogP2.13
Rot. Bonds7

About (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one

(E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one (PubChem CID 134579112) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one
PubChem CID134579112
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one
SMILESCOCCN(C)C/C=C/C(=O)CC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-13(2,3)11-12(15)7-6-8-14(4)9-10-16-5/h6-7H,8-11H2,1-5H3/b7-6+
InChIKeyQUDLJVNTGILKCL-VOTSOKGWSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(dimethylamino)-6,6-dimethylhept-2-en-4-one
CID 59412420
(E)-6-[2-methoxyethyl(methyl)amino]-2-methylhex-4-en-3-one
CID 90209215
(E)-2,2-dimethyl-6-morpholin-4-ylhex-4-en-3-one
CID 122606427
(E)-6-[2-methoxyethyl(methyl)amino]hex-4-en-3-one
CID 129093775
(E)-1-[2-methoxyethyl(methyl)amino]-5-methylhept-2-en-4-one
CID 129142750
(E)-5-ethyl-5-methyl-1-morpholin-4-yloct-2-en-4-one
CID 130219115
(E)-1-(diethylamino)-6,6-dimethylhept-2-en-4-one
CID 134579114
(E)-5,5-dimethyl-1-morpholin-4-ylhept-2-en-4-one
CID 135217769
(E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one
CID 137471183
(E)-5-methyl-1-morpholin-4-ylhept-2-en-4-one
CID 145168667
(E)-5-ethyl-1-[2-methoxyethyl(methyl)amino]hept-2-en-4-one
CID 154980151
(E)-5,6-dimethyl-1-morpholin-4-ylhept-2-en-4-one
CID 155061593

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one?
The IUPAC name of (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one (CID 134579112) is (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one.
What is the SMILES notation for (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one?
The canonical SMILES for (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one is COCCN(C)C/C=C/C(=O)CC(C)(C)C.
What is the InChIKey of (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one?
The InChIKey is QUDLJVNTGILKCL-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,3)11-12(15)7-6-8-14(4)9-10-16-5/h6-7H,8-11H2,1-5H3/b7-6+.
What are the key properties of (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one?
(E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one has a molecular weight of 227.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-methoxyethyl(methyl)amino]-6,6-dimethylhept-2-en-4-one is sourced from PubChem (CID 134579112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).