5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol

C₃₃H₅₉NO₂ — CID 153345639

About 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol

5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol (PubChem CID 153345639) has the molecular formula C₃₃H₅₉NO₂ and a molecular weight of 501.84 g/mol. Its IUPAC name is 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
• PubChem CID: 153345639
• Molecular Formula: C₃₃H₅₉NO₂
• Molecular Weight: 501.84 g/mol
• Exact Mass: 501.45
• IUPAC Name: 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
• SMILES: CC.CC1(C)CCC1.CCC(=O)CC(C)(C)C1CC1.CCC/C(C)=N/c1ccc(C(C)(C)O)cc1C
• InChI: InChI=1S/C15H23NO.C10H18O.C6H12.C2H6/c1-6-7-12(3)16-14-9-8-13(10-11(14)2)15(4,5)17;1-4-9(11)7-10(2,3)8-5-6-8;1-6(2)4-3-5-6;1-2/h8-10,17H,6-7H2,1-5H3;8H,4-7H2,1-3H3;3-5H2,1-2H3;1-2H3/b16-12+
• InChIKey: YUZKAWBHLYXTDE-SYBKDYESSA-N
• XLogP: 10.13
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.84
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol?

The IUPAC name of 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol (CID 153345639) is 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol.

What is the SMILES notation for 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol?

The canonical SMILES for 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol is CC.CC1(C)CCC1.CCC(=O)CC(C)(C)C1CC1.CCC/C(C)=N/c1ccc(C(C)(C)O)cc1C.

What is the InChIKey of 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol?

The InChIKey is YUZKAWBHLYXTDE-SYBKDYESSA-N. The full InChI is InChI=1S/C15H23NO.C10H18O.C6H12.C2H6/c1-6-7-12(3)16-14-9-8-13(10-11(14)2)15(4,5)17;1-4-9(11)7-10(2,3)8-5-6-8;1-6(2)4-3-5-6;1-2/h8-10,17H,6-7H2,1-5H3;8H,4-7H2,1-3H3;3-5H2,1-2H3;1-2H3/b16-12+;;;.

What are the key properties of 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol?

5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol has a molecular weight of 501.84 g/mol, XLogP of 10.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol is sourced from PubChem (CID 153345639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153345639 — identifiers, structure, computed properties (public domain)

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