bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one

C15H30N4O3 — CID 126674135

IUPACbis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.CN(C)C(N)=O.CN(C)C(N)=O
InChIInChI=1S/C9H14O.2C3H8N2O/c1-7-4-8(10)6-9(2,3)5-7;2*1-5(2)3(4)6/h4H,5-6H2,1-3H3;2*1-2H3,(H2,4,6)
InChIKeyYBGRLCCWAGOIMX-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.58
Rot. Bonds

About bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one

bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 126674135) has the molecular formula C15H30N4O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namebis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID126674135
Molecular FormulaC15H30N4O3
Molecular Weight314.43 g/mol
Exact Mass314.23
IUPAC Namebis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.CN(C)C(N)=O.CN(C)C(N)=O
InChIInChI=1S/C9H14O.2C3H8N2O/c1-7-4-8(10)6-9(2,3)5-7;2*1-5(2)3(4)6/h4H,5-6H2,1-3H3;2*1-2H3,(H2,4,6)
InChIKeyYBGRLCCWAGOIMX-UHFFFAOYSA-N
XLogP1.58
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
CID 70522560
CID 70522560
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
CID 175534029
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
CID 175352787
ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 160570493
methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 174580204
benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 158284461

Frequently Asked Questions

What is the IUPAC name of bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one (CID 126674135) is bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.CN(C)C(N)=O.CN(C)C(N)=O.
What is the InChIKey of bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is YBGRLCCWAGOIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.2C3H8N2O/c1-7-4-8(10)6-9(2,3)5-7;2*1-5(2)3(4)6/h4H,5-6H2,1-3H3;2*1-2H3,(H2,4,6).
What are the key properties of bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one?
bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 314.43 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 126674135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).