3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one

C16H27NO — CID 5110555

IUPAC3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NC2CCCCCCC2)C1
InChIInChI=1S/C16H27NO/c1-16(2)11-14(10-15(18)12-16)17-13-8-6-4-3-5-7-9-13/h10,13,17H,3-9,11-12H2,1-2H3
InChIKeyMNYRTJJMZYULRL-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.96
Rot. Bonds2

About 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one

3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 5110555) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID5110555
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NC2CCCCCCC2)C1
InChIInChI=1S/C16H27NO/c1-16(2)11-14(10-15(18)12-16)17-13-8-6-4-3-5-7-9-13/h10,13,17H,3-9,11-12H2,1-2H3
InChIKeyMNYRTJJMZYULRL-UHFFFAOYSA-N
XLogP3.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one (CID 5110555) is 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NC2CCCCCCC2)C1.
What is the InChIKey of 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MNYRTJJMZYULRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-16(2)11-14(10-15(18)12-16)17-13-8-6-4-3-5-7-9-13/h10,13,17H,3-9,11-12H2,1-2H3.
What are the key properties of 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one?
3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclooctylamino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 5110555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).