3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione

C72H119N5O10 — CID 167685988

About 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione

3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 167685988) has the molecular formula C72H119N5O10 and a molecular weight of 1214.77 g/mol. Its IUPAC name is 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 167685988
• Molecular Formula: C72H119N5O10
• Molecular Weight: 1214.77 g/mol
• Exact Mass: 1213.90
• IUPAC Name: 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione
• SMILES: CCN(C)c1c(CCCCC(C)(C)C)c(=O)c1=O.CCN(CC)c1c(CCCCC(C)(C)C)c(=O)c1=O.CCNc1c(CCCCC(C)(C)C)c(=O)c1=O.CN(C)c1c(CCCCC(C)(C)C)c(=O)c1=O.CNc1c(CCCCC(C)(C)C)c(=O)c1=O
• InChI: InChI=1S/C16H27NO2.C15H25NO2.2C14H23NO2.C13H21NO2/c1-6-17(7-2)13-12(14(18)15(13)19)10-8-9-11-16(3,4)5;1-6-16(5)12-11(13(17)14(12)18)9-7-8-10-15(2,3)4;1-14(2,3)9-7-6-8-10-11(15(4)5)13(17)12(10)16;1-5-15-11-10(12(16)13(11)17)8-6-7-9-14(2,3)4;1-13(2,3)8-6-5-7-9-10(14-4)12(16)11(9)15/h6-11H2,1-5H3;6-10H2,1-5H3;6-9H2,1-5H3;15H,5-9H2,1-4H3;14H,5-8H2,1-4H3
• InChIKey: WFNBBKVZAYAJTN-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 204.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.77
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 167685988) is 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione is CCN(C)c1c(CCCCC(C)(C)C)c(=O)c1=O.CCN(CC)c1c(CCCCC(C)(C)C)c(=O)c1=O.CCNc1c(CCCCC(C)(C)C)c(=O)c1=O.CN(C)c1c(CCCCC(C)(C)C)c(=O)c1=O.CNc1c(CCCCC(C)(C)C)c(=O)c1=O.

What is the InChIKey of 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is WFNBBKVZAYAJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2.C15H25NO2.2C14H23NO2.C13H21NO2/c1-6-17(7-2)13-12(14(18)15(13)19)10-8-9-11-16(3,4)5;1-6-16(5)12-11(13(17)14(12)18)9-7-8-10-15(2,3)4;1-14(2,3)9-7-6-8-10-11(15(4)5)13(17)12(10)16;1-5-15-11-10(12(16)13(11)17)8-6-7-9-14(2,3)4;1-13(2,3)8-6-5-7-9-10(14-4)12(16)11(9)15/h6-11H2,1-5H3;6-10H2,1-5H3;6-9H2,1-5H3;15H,5-9H2,1-4H3;14H,5-8H2,1-4H3.

What are the key properties of 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione?

3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 1214.77 g/mol, XLogP of 12.05, 29 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(dimethylamino)-4-(5,5-dimethylhexyl)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(ethylamino)cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;3-(5,5-dimethylhexyl)-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167685988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).