3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one

C16H27NO — CID 3730078

IUPAC3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one
SMILESCC(C)CC1C(CNC2=CC(=O)CCC2)C1(C)C
InChIInChI=1S/C16H27NO/c1-11(2)8-14-15(16(14,3)4)10-17-12-6-5-7-13(18)9-12/h9,11,14-15,17H,5-8,10H2,1-4H3
InChIKeyCMDXZZQSSAUTIA-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.53
Rot. Bonds5

About 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one

3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one (PubChem CID 3730078) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one
PubChem CID3730078
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one
SMILESCC(C)CC1C(CNC2=CC(=O)CCC2)C1(C)C
InChIInChI=1S/C16H27NO/c1-11(2)8-14-15(16(14,3)4)10-17-12-6-5-7-13(18)9-12/h9,11,14-15,17H,5-8,10H2,1-4H3
InChIKeyCMDXZZQSSAUTIA-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one?
The IUPAC name of 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one (CID 3730078) is 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one is CC(C)CC1C(CNC2=CC(=O)CCC2)C1(C)C.
What is the InChIKey of 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one?
The InChIKey is CMDXZZQSSAUTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-11(2)8-14-15(16(14,3)4)10-17-12-6-5-7-13(18)9-12/h9,11,14-15,17H,5-8,10H2,1-4H3.
What are the key properties of 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one?
3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 3730078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).