1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol

C181H309N15O19 — CID 158305847

About 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol

1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol (PubChem CID 158305847) has the molecular formula C181H309N15O19 and a molecular weight of 2999.55 g/mol. Its IUPAC name is 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol.

Molecular Properties

• Compound Name: 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol
• PubChem CID: 158305847
• Molecular Formula: C181H309N15O19
• Molecular Weight: 2999.55 g/mol
• Exact Mass: 2997.37
• IUPAC Name: 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol
• SMILES: CC(C)(C)/C=C/C(=O)CC1CC1.CC(C)(C)/C=C/C(=O)N1CCCC1.CC(C)(C)C#CC(C)(C)O.CC(C)(C)CCC(=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)CCC(=O)O.CC(C)(C)CCCCNc1ccccn1.CC(C)(C)CCCCO.CC(C)(C)CCCCOCc1ccccn1.CC(C)(C)CCCO.CC(C)(C)CN1CCn2ncnc2C1.CCOC(=O)CCC(C)(C)C.COc1cc2ncnc(CC(=O)CCC(C)(C)C)c2cc1OC
• InChI: InChI=1S/C18H24N2O3.C16H21NO.C15H20N2O.C14H23NO.C13H22N2.C11H21NO2.C11H21NO.C11H19NO.C11H20O.C11H18O.C10H18N4.C9H18O2.C9H16O.C8H18O.C7H14O2.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;1-14(2,3)9-5-7-11-16-12-13-8-4-6-10-15-13;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;2*1-11(2,3)7-6-10(13)12-8-4-5-9-12;2*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;1-5-11-8(10)6-7-9(2,3)4;1-8(2,3)6-7-9(4,5)10;1-8(2,3)6-4-5-7-9;1-7(2,3)5-4-6(8)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,5,7,9,11-12H2,1-3H3;4,6,8,10H,5,7,9,11H2,1-3H3,(H,14,15);4-9H2,1-3H3;4-9H2,1-3H3;6-7H,4-5,8-9H2,1-3H3;9H,4-8H2,1-3H3;6-7,9H,4-5,8H2,1-3H3;8H,4-7H2,1-3H3;5-7H2,1-4H3;10H,1-5H3;9H,4-7H2,1-3H3;4-5H2,1-3H3,(H,8,9);8H,4-6H2,1-3H3/b;;;;;;;7-6+;;7-6+
• InChIKey: GNBMIFVJCJKRQU-IWFHFMHWSA-N
• XLogP: 41.84
• TPSA: 446.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 48
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2999.55
LogP ≤ 5	41.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol?

The IUPAC name of 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol (CID 158305847) is 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol.

What is the SMILES notation for 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol?

The canonical SMILES for 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol is CC(C)(C)/C=C/C(=O)CC1CC1.CC(C)(C)/C=C/C(=O)N1CCCC1.CC(C)(C)C#CC(C)(C)O.CC(C)(C)CCC(=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)CCC(=O)O.CC(C)(C)CCCCNc1ccccn1.CC(C)(C)CCCCO.CC(C)(C)CCCCOCc1ccccn1.CC(C)(C)CCCO.CC(C)(C)CN1CCn2ncnc2C1.CCOC(=O)CCC(C)(C)C.COc1cc2ncnc(CC(=O)CCC(C)(C)C)c2cc1OC.

What is the InChIKey of 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol?

The InChIKey is GNBMIFVJCJKRQU-IWFHFMHWSA-N. The full InChI is InChI=1S/C18H24N2O3.C16H21NO.C15H20N2O.C14H23NO.C13H22N2.C11H21NO2.C11H21NO.C11H19NO.C11H20O.C11H18O.C10H18N4.C9H18O2.C9H16O.C8H18O.C7H14O2.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;1-14(2,3)9-5-7-11-16-12-13-8-4-6-10-15-13;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;2*1-11(2,3)7-6-10(13)12-8-4-5-9-12;2*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;1-5-11-8(10)6-7-9(2,3)4;1-8(2,3)6-7-9(4,5)10;1-8(2,3)6-4-5-7-9;1-7(2,3)5-4-6(8)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,5,7,9,11-12H2,1-3H3;4,6,8,10H,5,7,9,11H2,1-3H3,(H,14,15);4-9H2,1-3H3;4-9H2,1-3H3;6-7H,4-5,8-9H2,1-3H3;9H,4-8H2,1-3H3;6-7,9H,4-5,8H2,1-3H3;8H,4-7H2,1-3H3;5-7H2,1-4H3;10H,1-5H3;9H,4-7H2,1-3H3;4-5H2,1-3H3,(H,8,9);8H,4-6H2,1-3H3/b;;;;;;;7-6+;;7-6+;;;;;;.

What are the key properties of 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol?

1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol has a molecular weight of 2999.55 g/mol, XLogP of 41.84, 48 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-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;2-(5,5-dimethylhexoxymethyl)pyridine;N-(5,5-dimethylhexyl)pyridin-2-amine;4,4-dimethyl-1-morpholin-4-ylpentan-1-one;4,4-dimethylpentanoic acid;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;(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one;ethyl 4,4-dimethylpentanoate;1-(1H-indazol-5-yl)-5,5-dimethylhexan-2-one;1-(3H-isoindol-5-yl)-5,5-dimethylhexan-2-one;2,5,5-trimethylhex-3-yn-2-ol is sourced from PubChem (CID 158305847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).