3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one

C22H41NO — CID 68505520

IUPAC3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=CC(=O)CCC1
InChIInChI=1S/C22H41NO/c1-5-9-12-19(7-3)17-23(18-20(8-4)13-10-6-2)21-14-11-15-22(24)16-21/h16,19-20H,5-15,17-18H2,1-4H3
InChIKeyDOHAVWLIRGBAPI-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.36
Rot. Bonds13

About 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one

3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one (PubChem CID 68505520) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one
PubChem CID68505520
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=CC(=O)CCC1
InChIInChI=1S/C22H41NO/c1-5-9-12-19(7-3)17-23(18-20(8-4)13-10-6-2)21-14-11-15-22(24)16-21/h16,19-20H,5-15,17-18H2,1-4H3
InChIKeyDOHAVWLIRGBAPI-UHFFFAOYSA-N
XLogP6.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one?
The IUPAC name of 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one (CID 68505520) is 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one is CCCCC(CC)CN(CC(CC)CCCC)C1=CC(=O)CCC1.
What is the InChIKey of 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one?
The InChIKey is DOHAVWLIRGBAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-5-9-12-19(7-3)17-23(18-20(8-4)13-10-6-2)21-14-11-15-22(24)16-21/h16,19-20H,5-15,17-18H2,1-4H3.
What are the key properties of 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one?
3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one has a molecular weight of 335.58 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one is sourced from PubChem (CID 68505520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).