4,5,5-trimethyl-1-phenylhexan-2-one

C15H22O — CID 63832749

IUPAC4,5,5-trimethyl-1-phenylhexan-2-one
SMILESCC(CC(=O)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22O/c1-12(15(2,3)4)10-14(16)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyOBTCPQGFYXBFSZ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.87
Rot. Bonds4

About 4,5,5-trimethyl-1-phenylhexan-2-one

4,5,5-trimethyl-1-phenylhexan-2-one (PubChem CID 63832749) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-phenylhexan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-phenylhexan-2-one
PubChem CID63832749
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4,5,5-trimethyl-1-phenylhexan-2-one
SMILESCC(CC(=O)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22O/c1-12(15(2,3)4)10-14(16)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyOBTCPQGFYXBFSZ-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
1,3-diphenyl(213C)propan-2-one
CID 100945080
4,4-dimethoxy-1-phenylbutan-2-one
CID 154136374
4-(ethylamino)-1-phenylpentan-2-one
CID 116566589
(3S)-3,4,4-trimethyl-N-(2-phenylethyl)pentanamide
CID 97019359
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
CID 114967772
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3,4,4-trimethylpentanamide
CID 107861443
1,5-diphenyl-4-sulfanylpentan-2-one
CID 87477477

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-phenylhexan-2-one?
The IUPAC name of 4,5,5-trimethyl-1-phenylhexan-2-one (CID 63832749) is 4,5,5-trimethyl-1-phenylhexan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1-phenylhexan-2-one?
The canonical SMILES for 4,5,5-trimethyl-1-phenylhexan-2-one is CC(CC(=O)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-1-phenylhexan-2-one?
The InChIKey is OBTCPQGFYXBFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-12(15(2,3)4)10-14(16)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 4,5,5-trimethyl-1-phenylhexan-2-one?
4,5,5-trimethyl-1-phenylhexan-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-phenylhexan-2-one is sourced from PubChem (CID 63832749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).