5,5-dimethyl-1-phenylmethoxyhexan-2-one

C15H22O2 — CID 131052640

IUPAC5,5-dimethyl-1-phenylmethoxyhexan-2-one
SMILESCC(C)(C)CCC(=O)COCc1ccccc1
InChIInChI=1S/C15H22O2/c1-15(2,3)10-9-14(16)12-17-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyPNZSBQHXYPNLPP-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.60
Rot. Bonds6

About 5,5-dimethyl-1-phenylmethoxyhexan-2-one

5,5-dimethyl-1-phenylmethoxyhexan-2-one (PubChem CID 131052640) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5,5-dimethyl-1-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1-phenylmethoxyhexan-2-one
PubChem CID131052640
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5,5-dimethyl-1-phenylmethoxyhexan-2-one
SMILESCC(C)(C)CCC(=O)COCc1ccccc1
InChIInChI=1S/C15H22O2/c1-15(2,3)10-9-14(16)12-17-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyPNZSBQHXYPNLPP-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,3-dimethylbutyl)-2-phenylmethoxyacetamide
CID 58756722
5-methoxy-1-phenylmethoxypentan-2-one
CID 130933829
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
5,5-dimethylhexyl 2-phenylmethoxyacetate
CID 138647452
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
CID 176852582
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal
CID 10706614
4-methylidene-1-phenylmethoxyheptan-2-one
CID 163622001

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-phenylmethoxyhexan-2-one?
The IUPAC name of 5,5-dimethyl-1-phenylmethoxyhexan-2-one (CID 131052640) is 5,5-dimethyl-1-phenylmethoxyhexan-2-one.
What is the SMILES notation for 5,5-dimethyl-1-phenylmethoxyhexan-2-one?
The canonical SMILES for 5,5-dimethyl-1-phenylmethoxyhexan-2-one is CC(C)(C)CCC(=O)COCc1ccccc1.
What is the InChIKey of 5,5-dimethyl-1-phenylmethoxyhexan-2-one?
The InChIKey is PNZSBQHXYPNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2,3)10-9-14(16)12-17-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-phenylmethoxyhexan-2-one?
5,5-dimethyl-1-phenylmethoxyhexan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-phenylmethoxyhexan-2-one is sourced from PubChem (CID 131052640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).