5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one

C16H29NO — CID 3448281

IUPAC5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one
SMILESCCCCCCCCNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-17-14-11-15(18)13-16(2,3)12-14/h11,17H,4-10,12-13H2,1-3H3
InChIKeyMPTYCSJLYZKNAL-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.21
Rot. Bonds8

About 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one (PubChem CID 3448281) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one
PubChem CID3448281
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one
SMILESCCCCCCCCNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-17-14-11-15(18)13-16(2,3)12-14/h11,17H,4-10,12-13H2,1-3H3
InChIKeyMPTYCSJLYZKNAL-UHFFFAOYSA-N
XLogP4.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one (CID 3448281) is 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one is CCCCCCCCNC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one?
The InChIKey is MPTYCSJLYZKNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-17-14-11-15(18)13-16(2,3)12-14/h11,17H,4-10,12-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one has a molecular weight of 251.41 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(octylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 3448281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).