1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one

C16H31NO — CID 79074042

IUPAC1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one
SMILESCN(C)C1(C(=O)CCC(C)(C)C)CCCCCC1
InChIInChI=1S/C16H31NO/c1-15(2,3)13-10-14(18)16(17(4)5)11-8-6-7-9-12-16/h6-13H2,1-5H3
InChIKeyWXTJQLOWRQSKKE-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.04
Rot. Bonds4

About 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one

1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one (PubChem CID 79074042) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one
PubChem CID79074042
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one
SMILESCN(C)C1(C(=O)CCC(C)(C)C)CCCCCC1
InChIInChI=1S/C16H31NO/c1-15(2,3)13-10-14(18)16(17(4)5)11-8-6-7-9-12-16/h6-13H2,1-5H3
InChIKeyWXTJQLOWRQSKKE-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one (CID 79074042) is 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one is CN(C)C1(C(=O)CCC(C)(C)C)CCCCCC1.
What is the InChIKey of 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one?
The InChIKey is WXTJQLOWRQSKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-15(2,3)13-10-14(18)16(17(4)5)11-8-6-7-9-12-16/h6-13H2,1-5H3.
What are the key properties of 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one?
1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one has a molecular weight of 253.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 79074042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).