4-methyl-3-(4-phenylphenoxy)octan-2-one

C21H26O2 — CID 67564259

IUPAC4-methyl-3-(4-phenylphenoxy)octan-2-one
SMILESCCCCC(C)C(Oc1ccc(-c2ccccc2)cc1)C(C)=O
InChIInChI=1S/C21H26O2/c1-4-5-9-16(2)21(17(3)22)23-20-14-12-19(13-15-20)18-10-7-6-8-11-18/h6-8,10-16,21H,4-5,9H2,1-3H3
InChIKeyQJAHBOHZOUWHQM-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.52
Rot. Bonds8

About 4-methyl-3-(4-phenylphenoxy)octan-2-one

4-methyl-3-(4-phenylphenoxy)octan-2-one (PubChem CID 67564259) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-methyl-3-(4-phenylphenoxy)octan-2-one.

Molecular Properties

Compound Name4-methyl-3-(4-phenylphenoxy)octan-2-one
PubChem CID67564259
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name4-methyl-3-(4-phenylphenoxy)octan-2-one
SMILESCCCCC(C)C(Oc1ccc(-c2ccccc2)cc1)C(C)=O
InChIInChI=1S/C21H26O2/c1-4-5-9-16(2)21(17(3)22)23-20-14-12-19(13-15-20)18-10-7-6-8-11-18/h6-8,10-16,21H,4-5,9H2,1-3H3
InChIKeyQJAHBOHZOUWHQM-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
(2R)-2-phenoxyhexanoic acid
CID 71401043
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
ethyl 2-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenoxy]hexanoate
CID 143039244
3-methyl-2-phenoxypentanamide
CID 173059765
4-hexan-2-yloxybenzoic acid
CID 19593666
propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-phenylphenoxy)octan-2-one?
The IUPAC name of 4-methyl-3-(4-phenylphenoxy)octan-2-one (CID 67564259) is 4-methyl-3-(4-phenylphenoxy)octan-2-one.
What is the SMILES notation for 4-methyl-3-(4-phenylphenoxy)octan-2-one?
The canonical SMILES for 4-methyl-3-(4-phenylphenoxy)octan-2-one is CCCCC(C)C(Oc1ccc(-c2ccccc2)cc1)C(C)=O.
What is the InChIKey of 4-methyl-3-(4-phenylphenoxy)octan-2-one?
The InChIKey is QJAHBOHZOUWHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-4-5-9-16(2)21(17(3)22)23-20-14-12-19(13-15-20)18-10-7-6-8-11-18/h6-8,10-16,21H,4-5,9H2,1-3H3.
What are the key properties of 4-methyl-3-(4-phenylphenoxy)octan-2-one?
4-methyl-3-(4-phenylphenoxy)octan-2-one has a molecular weight of 310.44 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-phenylphenoxy)octan-2-one is sourced from PubChem (CID 67564259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).