(E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one

C113H205N5O15 — CID 161304336

About (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one

(E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one (PubChem CID 161304336) has the molecular formula C113H205N5O15 and a molecular weight of 1873.90 g/mol. Its IUPAC name is (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one.

Molecular Properties

• Compound Name: (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one
• PubChem CID: 161304336
• Molecular Formula: C113H205N5O15
• Molecular Weight: 1873.90 g/mol
• Exact Mass: 1872.54
• IUPAC Name: (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one
• SMILES: C/C=C/C(=O)OC(C)C(C)(C)C.C/C=C/C(=O)OCC(C)(C)C.C=CC(=O)N(CC)CC(C)(C)C.C=CC(=O)N(CC)CCC(C)(C)C.C=CC(=O)OC(C)C(C)(C)C.C=CC(=O)OCC(C)(C)C.C=CCN(CC(C)(C)C)C(=O)C=C.C=CCN(CCC(C)(C)C)C(=O)C=C.CC(C)=CC(=O)CC(C)(C)C.CC(C)=CC(=O)CCC(C)(C)C.CN(C)C/C=C/C(=O)CCC(C)(C)C
• InChI: InChI=1S/C12H23NO.C12H21NO.C11H21NO.C11H19NO.C11H20O.C10H19NO.C10H18O2.C10H18O.2C9H16O2.C8H14O2/c1-12(2,3)9-8-11(14)7-6-10-13(4)5;1-6-9-13(11(14)7-2)10-8-12(3,4)5;1-6-10(13)12(7-2)9-8-11(3,4)5;1-6-8-12(10(13)7-2)9-11(3,4)5;1-9(2)8-10(12)6-7-11(3,4)5;1-6-9(12)11(7-2)8-10(3,4)5;1-6-7-9(11)12-8(2)10(3,4)5;1-8(2)6-9(11)7-10(3,4)5;1-6-8(10)11-7(2)9(3,4)5;1-5-6-8(10)11-7-9(2,3)4;1-5-7(9)10-6-8(2,3)4/h6-7H,8-10H2,1-5H3;6-7H,1-2,8-10H2,3-5H3;6H,1,7-9H2,2-5H3;6-7H,1-2,8-9H2,3-5H3;8H,6-7H2,1-5H3;6H,1,7-8H2,2-5H3;6-8H,1-5H3;6H,7H2,1-5H3;6-7H,1H2,2-5H3;5-6H,7H2,1-4H3;5H,1,6H2,2-4H3/b7-6+;;;;;;7-6+;;;6-5+
• InChIKey: VIAVTFGHPBZMHN-GJUIGSOUSA-N
• XLogP: 26.79
• TPSA: 240.89 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.90
LogP ≤ 5	26.79
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 (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one?

The IUPAC name of (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one (CID 161304336) is (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one.

What is the SMILES notation for (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one?

The canonical SMILES for (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one is C/C=C/C(=O)OC(C)C(C)(C)C.C/C=C/C(=O)OCC(C)(C)C.C=CC(=O)N(CC)CC(C)(C)C.C=CC(=O)N(CC)CCC(C)(C)C.C=CC(=O)OC(C)C(C)(C)C.C=CC(=O)OCC(C)(C)C.C=CCN(CC(C)(C)C)C(=O)C=C.C=CCN(CCC(C)(C)C)C(=O)C=C.CC(C)=CC(=O)CC(C)(C)C.CC(C)=CC(=O)CCC(C)(C)C.CN(C)C/C=C/C(=O)CCC(C)(C)C.

What is the InChIKey of (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one?

The InChIKey is VIAVTFGHPBZMHN-GJUIGSOUSA-N. The full InChI is InChI=1S/C12H23NO.C12H21NO.C11H21NO.C11H19NO.C11H20O.C10H19NO.C10H18O2.C10H18O.2C9H16O2.C8H14O2/c1-12(2,3)9-8-11(14)7-6-10-13(4)5;1-6-9-13(11(14)7-2)10-8-12(3,4)5;1-6-10(13)12(7-2)9-8-11(3,4)5;1-6-8-12(10(13)7-2)9-11(3,4)5;1-9(2)8-10(12)6-7-11(3,4)5;1-6-9(12)11(7-2)8-10(3,4)5;1-6-7-9(11)12-8(2)10(3,4)5;1-8(2)6-9(11)7-10(3,4)5;1-6-8(10)11-7(2)9(3,4)5;1-5-6-8(10)11-7-9(2,3)4;1-5-7(9)10-6-8(2,3)4/h6-7H,8-10H2,1-5H3;6-7H,1-2,8-10H2,3-5H3;6H,1,7-9H2,2-5H3;6-7H,1-2,8-9H2,3-5H3;8H,6-7H2,1-5H3;6H,1,7-8H2,2-5H3;6-8H,1-5H3;6H,7H2,1-5H3;6-7H,1H2,2-5H3;5-6H,7H2,1-4H3;5H,1,6H2,2-4H3/b7-6+;;;;;;7-6+;;;6-5+;.

What are the key properties of (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one?

(E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one has a molecular weight of 1873.90 g/mol, XLogP of 26.79, 34 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one is sourced from PubChem (CID 161304336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).