1-(4,4-dimethylazepan-1-yl)but-2-en-1-one

C12H21NO — CID 79005832

IUPAC1-(4,4-dimethylazepan-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C12H21NO/c1-4-6-11(14)13-9-5-7-12(2,3)8-10-13/h4,6H,5,7-10H2,1-3H3
InChIKeyZLYJHKNMTMKQQN-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.60
Rot. Bonds1

About 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one

1-(4,4-dimethylazepan-1-yl)but-2-en-1-one (PubChem CID 79005832) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(4,4-dimethylazepan-1-yl)but-2-en-1-one
PubChem CID79005832
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(4,4-dimethylazepan-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C12H21NO/c1-4-6-11(14)13-9-5-7-12(2,3)8-10-13/h4,6H,5,7-10H2,1-3H3
InChIKeyZLYJHKNMTMKQQN-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-(azepan-1-yl)but-2-en-1-one
CID 5805877
1H-Azepine, hexahydro-1-(3-methyl-1-oxo-2-butenyl)-
CID 27978
1-(4,4-Dimethylazepan-1-yl)-2-fluoroprop-2-en-1-one
CID 169612769
(E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one
CID 131234075
1-(Azepan-1-yl)but-2-en-1-one
CID 3368512
1-(2,2,4-Trimethylhexyl)pyrrole-2,5-dione
CID 21612515
1-(4-Methylazepan-1-yl)prop-2-en-1-one
CID 63622829
1-(4-Propylazepan-1-yl)prop-2-en-1-one
CID 64351421
1-(4-Propan-2-ylazepan-1-yl)prop-2-en-1-one
CID 64352199
1-(4-Tert-butylazepan-1-yl)prop-2-en-1-one
CID 64352981
1-(4-Ethylazepan-1-yl)prop-2-en-1-one
CID 64353760
1-(4,4-Dimethylazepan-1-yl)prop-2-en-1-one
CID 65281361

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one?
The IUPAC name of 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one (CID 79005832) is 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one is CC=CC(=O)N1CCCC(C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one?
The InChIKey is ZLYJHKNMTMKQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-6-11(14)13-9-5-7-12(2,3)8-10-13/h4,6H,5,7-10H2,1-3H3.
What are the key properties of 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one?
1-(4,4-dimethylazepan-1-yl)but-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylazepan-1-yl)but-2-en-1-one is sourced from PubChem (CID 79005832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).