(E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one

C120H199N13O11 — CID 159654103

About (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one

(E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one (PubChem CID 159654103) has the molecular formula C120H199N13O11 and a molecular weight of 1999.99 g/mol. Its IUPAC name is (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one.

Molecular Properties

• Compound Name: (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one
• PubChem CID: 159654103
• Molecular Formula: C120H199N13O11
• Molecular Weight: 1999.99 g/mol
• Exact Mass: 1998.54
• IUPAC Name: (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one
• SMILES: CC(C)(C)/C=C/C(=O)CC1CC1.CC(C)(C)CCC(=O)Cc1ccc2[nH]ncc2c1.CC(C)(C)CCC(=O)Cc1ccc2c(c1)CN=C2.CC(C)(C)CCC(=O)N1CCCC1.CC(C)(C)CCC(=O)N1CCOCC1.CC(C)(C)CCCCNc1ccccn1.CC(C)(C)CCCCO.CC(C)(C)CCCO.CC(C)(C)CN1CCn2ncnc2C1.COc1cc2ncnc(CC(=O)CCC(C)(C)C)c2cc1OC
• InChI: InChI=1S/C18H24N2O3.C16H21NO.C15H20N2O.C13H22N2.C11H21NO2.C11H21NO.C11H18O.C10H18N4.C8H18O.C7H16O/c1-18(2,3)7-6-12(21)8-14-13-9-16(22-4)17(23-5)10-15(13)20-11-19-14;1-16(2,3)7-6-15(18)9-12-4-5-13-10-17-11-14(13)8-12;1-15(2,3)7-6-13(18)9-11-4-5-14-12(8-11)10-16-17-14;1-13(2,3)9-5-7-11-15-12-8-4-6-10-14-12;1-11(2,3)5-4-10(13)12-6-8-14-9-7-12;1-11(2,3)7-6-10(13)12-8-4-5-9-12;1-11(2,3)7-6-10(12)8-9-4-5-9;1-10(2,3)7-13-4-5-14-9(6-13)11-8-12-14;1-8(2,3)6-4-5-7-9;1-7(2,3)5-4-6-8/h9-11H,6-8H2,1-5H3;4-5,8,10H,6-7,9,11H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3,(H,16,17);4,6,8,10H,5,7,9,11H2,1-3H3,(H,14,15);4-9H2,1-3H3;4-9H2,1-3H3;6-7,9H,4-5,8H2,1-3H3;8H,4-7H2,1-3H3;9H,4-7H2,1-3H3;8H,4-6H2,1-3H3/b;;;;;;7-6+
• InChIKey: MRYMRNBCXJQSAH-AXEPENIZSA-N
• XLogP: 26.56
• TPSA: 302.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.99
LogP ≤ 5	26.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one?

The IUPAC name of (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one (CID 159654103) is (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one.

What is the SMILES notation for (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one?

The canonical SMILES for (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one is CC(C)(C)/C=C/C(=O)CC1CC1.CC(C)(C)CCC(=O)Cc1ccc2[nH]ncc2c1.CC(C)(C)CCC(=O)Cc1ccc2c(c1)CN=C2.CC(C)(C)CCC(=O)N1CCCC1.CC(C)(C)CCC(=O)N1CCOCC1.CC(C)(C)CCCCNc1ccccn1.CC(C)(C)CCCCO.CC(C)(C)CCCO.CC(C)(C)CN1CCn2ncnc2C1.COc1cc2ncnc(CC(=O)CCC(C)(C)C)c2cc1OC.

What is the InChIKey of (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one?

The InChIKey is MRYMRNBCXJQSAH-AXEPENIZSA-N. The full InChI is InChI=1S/C18H24N2O3.C16H21NO.C15H20N2O.C13H22N2.C11H21NO2.C11H21NO.C11H18O.C10H18N4.C8H18O.C7H16O/c1-18(2,3)7-6-12(21)8-14-13-9-16(22-4)17(23-5)10-15(13)20-11-19-14;1-16(2,3)7-6-15(18)9-12-4-5-13-10-17-11-14(13)8-12;1-15(2,3)7-6-13(18)9-11-4-5-14-12(8-11)10-16-17-14;1-13(2,3)9-5-7-11-15-12-8-4-6-10-14-12;1-11(2,3)5-4-10(13)12-6-8-14-9-7-12;1-11(2,3)7-6-10(13)12-8-4-5-9-12;1-11(2,3)7-6-10(12)8-9-4-5-9;1-10(2,3)7-13-4-5-14-9(6-13)11-8-12-14;1-8(2,3)6-4-5-7-9;1-7(2,3)5-4-6-8/h9-11H,6-8H2,1-5H3;4-5,8,10H,6-7,9,11H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3,(H,16,17);4,6,8,10H,5,7,9,11H2,1-3H3,(H,14,15);4-9H2,1-3H3;4-9H2,1-3H3;6-7,9H,4-5,8H2,1-3H3;8H,4-7H2,1-3H3;9H,4-7H2,1-3H3;8H,4-6H2,1-3H3/b;;;;;;7-6+;;;.

What are the key properties of (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one?

(E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one has a molecular weight of 1999.99 g/mol, XLogP of 26.56, 32 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyclopropyl-5,5-dimethylhex-3-en-2-one;1-(6,7-dimethoxyquinazolin-4-yl)-5,5-dimethylhexan-2-one;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentan-1-ol;7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 159654103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).