1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate

C107H194N6O12 — CID 158132031

About 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate

1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate (PubChem CID 158132031) has the molecular formula C107H194N6O12 and a molecular weight of 1756.76 g/mol. Its IUPAC name is 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate.

Molecular Properties

• Compound Name: 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
• PubChem CID: 158132031
• Molecular Formula: C107H194N6O12
• Molecular Weight: 1756.76 g/mol
• Exact Mass: 1755.48
• IUPAC Name: 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
• SMILES: C/C=C/C(=O)OC(C)(C)C(C)(C)C.C=CC(=O)OC(C)(C)C(C)(C)C.C=CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)OC(C)(C)C(C)(C)C
• InChI: InChI=1S/C14H26N2O.C13H26N2O.C13H25NO2.C13H22O.C12H20O.C11H20O2.C11H18O.C10H19NO.C10H18O2/c1-7-10-16(12-14(2,3)4)13(17)9-8-11-15(5)6;1-7-15(11-13(2,3)4)12(16)9-8-10-14(5)6;1-12(2,3)13(4,5)16-11(15)9-8-10-14(6)7;1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;1-12(2,3)9-8-11(13)10-6-4-5-7-10;1-7-8-9(12)13-11(5,6)10(2,3)4;1-11(2,3)8-7-10(12)9-5-4-6-9;1-10(2,3)9(12)7-6-8-11(4)5;1-7-8(11)12-10(5,6)9(2,3)4/h7-9H,1,10-12H2,2-6H3;8-9H,7,10-11H2,1-6H3;8-9H,10H2,1-7H3;7H,4-6,8-10H2,1-3H3;6H,4-5,7-9H2,1-3H3;7-8H,1-6H3;5H,4,6-8H2,1-3H3;6-7H,8H2,1-5H3;7H,1H2,2-6H3/b3*9-8+;;;8-7+;;7-6+
• InChIKey: FSWXEGWNBJBCNP-QUUKEZNESA-N
• XLogP: 24.30
• TPSA: 200.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.76
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?

The IUPAC name of 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate (CID 158132031) is 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate.

What is the SMILES notation for 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?

The canonical SMILES for 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate is C/C=C/C(=O)OC(C)(C)C(C)(C)C.C=CC(=O)OC(C)(C)C(C)(C)C.C=CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)OC(C)(C)C(C)(C)C.

What is the InChIKey of 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?

The InChIKey is FSWXEGWNBJBCNP-QUUKEZNESA-N. The full InChI is InChI=1S/C14H26N2O.C13H26N2O.C13H25NO2.C13H22O.C12H20O.C11H20O2.C11H18O.C10H19NO.C10H18O2/c1-7-10-16(12-14(2,3)4)13(17)9-8-11-15(5)6;1-7-15(11-13(2,3)4)12(16)9-8-10-14(5)6;1-12(2,3)13(4,5)16-11(15)9-8-10-14(6)7;1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;1-12(2,3)9-8-11(13)10-6-4-5-7-10;1-7-8-9(12)13-11(5,6)10(2,3)4;1-11(2,3)8-7-10(12)9-5-4-6-9;1-10(2,3)9(12)7-6-8-11(4)5;1-7-8(11)12-10(5,6)9(2,3)4/h7-9H,1,10-12H2,2-6H3;8-9H,7,10-11H2,1-6H3;8-9H,10H2,1-7H3;7H,4-6,8-10H2,1-3H3;6H,4-5,7-9H2,1-3H3;7-8H,1-6H3;5H,4,6-8H2,1-3H3;6-7H,8H2,1-5H3;7H,1H2,2-6H3/b3*9-8+;;;8-7+;;7-6+;.

What are the key properties of 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?

1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate has a molecular weight of 1756.76 g/mol, XLogP of 24.30, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate is sourced from PubChem (CID 158132031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).