3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione

C16H28N2O2 — CID 139376753

IUPAC3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCN(C)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C16H28N2O2/c1-7-17(5)12-13(15(20)14(12)19)18(6)11-9-8-10-16(2,3)4/h7-11H2,1-6H3
InChIKeyXMPJEJFHSRNDID-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.39
Rot. Bonds7

About 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione

3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 139376753) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID139376753
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCN(C)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C16H28N2O2/c1-7-17(5)12-13(15(20)14(12)19)18(6)11-9-8-10-16(2,3)4/h7-11H2,1-6H3
InChIKeyXMPJEJFHSRNDID-UHFFFAOYSA-N
XLogP2.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 139376753) is 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione is CCN(C)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is XMPJEJFHSRNDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-7-17(5)12-13(15(20)14(12)19)18(6)11-9-8-10-16(2,3)4/h7-11H2,1-6H3.
What are the key properties of 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 280.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-dimethylhexyl(methyl)amino]-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).