2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one

C17H29NO — CID 18475157

IUPAC2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one
SMILESCN(C)CC1=CC(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,13H,11H2,1-8H3
InChIKeyKDZVRZNYTBCMAY-UHFFFAOYSA-N
MW263.42 g/mol
LogP3.69
Rot. Bonds2

About 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one

2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one (PubChem CID 18475157) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one
PubChem CID18475157
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one
SMILESCN(C)CC1=CC(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,13H,11H2,1-8H3
InChIKeyKDZVRZNYTBCMAY-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one (CID 18475157) is 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one is CN(C)CC1=CC(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one?
The InChIKey is KDZVRZNYTBCMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,13H,11H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one?
2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one has a molecular weight of 263.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 18475157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).