2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one

C16H27NO — CID 79553646

IUPAC2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one
SMILESC=C(CC)CN1CCCCC1C1CCCCC1=O
InChIInChI=1S/C16H27NO/c1-3-13(2)12-17-11-7-6-9-15(17)14-8-4-5-10-16(14)18/h14-15H,2-12H2,1H3
InChIKeyJEYUKWZGVIGNBE-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.57
Rot. Bonds4

About 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one

2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one (PubChem CID 79553646) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one
PubChem CID79553646
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one
SMILESC=C(CC)CN1CCCCC1C1CCCCC1=O
InChIInChI=1S/C16H27NO/c1-3-13(2)12-17-11-7-6-9-15(17)14-8-4-5-10-16(14)18/h14-15H,2-12H2,1H3
InChIKeyJEYUKWZGVIGNBE-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one (CID 79553646) is 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one is C=C(CC)CN1CCCCC1C1CCCCC1=O.
What is the InChIKey of 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one?
The InChIKey is JEYUKWZGVIGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-13(2)12-17-11-7-6-9-15(17)14-8-4-5-10-16(14)18/h14-15H,2-12H2,1H3.
What are the key properties of 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one?
2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylidenebutyl)piperidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79553646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).