methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one

C29H48F3NO2 — CID 153345767

IUPACmethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one
SMILESCC1CCC1.CCC(=O)CC(C)(C)CC(F)(F)F.CCC/C(C)=N/c1ccc(C(C)(C)O)cc1C
InChIInChI=1S/C15H23NO.C9H15F3O.C5H10/c1-6-7-12(3)16-14-9-8-13(10-11(14)2)15(4,5)17;1-4-7(13)5-8(2,3)6-9(10,11)12;1-5-3-2-4-5/h8-10,17H,6-7H2,1-5H3;4-6H2,1-3H3;5H,2-4H2,1H3/b16-12+;;
InChIKeyVBEXMSOHBMFDTP-LPMXOWGUSA-N
MW499.70 g/mol
LogP9.26
Rot. Bonds8

About methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one

methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one (PubChem CID 153345767) has the molecular formula C29H48F3NO2 and a molecular weight of 499.70 g/mol. Its IUPAC name is methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one.

Molecular Properties

Compound Namemethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one
PubChem CID153345767
Molecular FormulaC29H48F3NO2
Molecular Weight499.70 g/mol
Exact Mass499.36
IUPAC Namemethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one
SMILESCC1CCC1.CCC(=O)CC(C)(C)CC(F)(F)F.CCC/C(C)=N/c1ccc(C(C)(C)O)cc1C
InChIInChI=1S/C15H23NO.C9H15F3O.C5H10/c1-6-7-12(3)16-14-9-8-13(10-11(14)2)15(4,5)17;1-4-7(13)5-8(2,3)6-9(10,11)12;1-5-3-2-4-5/h8-10,17H,6-7H2,1-5H3;4-6H2,1-3H3;5H,2-4H2,1H3/b16-12+;;
InChIKeyVBEXMSOHBMFDTP-LPMXOWGUSA-N
XLogP9.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153345639
1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one
CID 153346131
methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol
CID 153345852
1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine
CID 153345732
N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one
CID 153346100
N-(5-fluoro-2,4-dimethylphenyl)butan-2-imine;methylcyclopropane
CID 154643413
2-[2,6-difluoro-3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153345686
N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine
CID 153345914
4-(hexan-2-ylideneamino)-N-hydroxy-3-methylbenzamide
CID 143880188
6-(4-fluoro-3-methylphenyl)-6-hydroxynonan-4-one
CID 176969201
2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one
CID 153345860
1-(3,4-dimethylphenyl)-1-(4-methylcyclohexyl)ethanol
CID 64748987

Frequently Asked Questions

What is the IUPAC name of methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one?
The IUPAC name of methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one (CID 153345767) is methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one.
What is the SMILES notation for methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one?
The canonical SMILES for methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one is CC1CCC1.CCC(=O)CC(C)(C)CC(F)(F)F.CCC/C(C)=N/c1ccc(C(C)(C)O)cc1C.
What is the InChIKey of methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one?
The InChIKey is VBEXMSOHBMFDTP-LPMXOWGUSA-N. The full InChI is InChI=1S/C15H23NO.C9H15F3O.C5H10/c1-6-7-12(3)16-14-9-8-13(10-11(14)2)15(4,5)17;1-4-7(13)5-8(2,3)6-9(10,11)12;1-5-3-2-4-5/h8-10,17H,6-7H2,1-5H3;4-6H2,1-3H3;5H,2-4H2,1H3/b16-12+;;.
What are the key properties of methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one?
methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one has a molecular weight of 499.70 g/mol, XLogP of 9.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one is sourced from PubChem (CID 153345767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).