4-[(4-methoxyphenyl)methyl]hexan-3-one

C14H20O2 — CID 112507898

IUPAC4-[(4-methoxyphenyl)methyl]hexan-3-one
SMILESCCC(=O)C(CC)Cc1ccc(OC)cc1
InChIInChI=1S/C14H20O2/c1-4-12(14(15)5-2)10-11-6-8-13(16-3)9-7-11/h6-9,12H,4-5,10H2,1-3H3
InChIKeyIZYAJAGUCMMEIJ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds6

About 4-[(4-methoxyphenyl)methyl]hexan-3-one

4-[(4-methoxyphenyl)methyl]hexan-3-one (PubChem CID 112507898) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]hexan-3-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]hexan-3-one
PubChem CID112507898
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-[(4-methoxyphenyl)methyl]hexan-3-one
SMILESCCC(=O)C(CC)Cc1ccc(OC)cc1
InChIInChI=1S/C14H20O2/c1-4-12(14(15)5-2)10-11-6-8-13(16-3)9-7-11/h6-9,12H,4-5,10H2,1-3H3
InChIKeyIZYAJAGUCMMEIJ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methoxyphenyl)-2-thiophen-2-ylpentan-3-one
CID 142647578
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
2-[(4-methoxyphenyl)methyl]butanediamide
CID 70065989
3-[(4-methoxyphenyl)methyl]hexadecan-2-one
CID 70021103
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
4-ethyl-2-[(4-methoxyphenyl)methyl]octanoic acid
CID 63402034
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
1-(4-methoxyphenyl)-3-propylhexan-2-one
CID 82986928
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]hexan-3-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]hexan-3-one (CID 112507898) is 4-[(4-methoxyphenyl)methyl]hexan-3-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]hexan-3-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]hexan-3-one is CCC(=O)C(CC)Cc1ccc(OC)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]hexan-3-one?
The InChIKey is IZYAJAGUCMMEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-12(14(15)5-2)10-11-6-8-13(16-3)9-7-11/h6-9,12H,4-5,10H2,1-3H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]hexan-3-one?
4-[(4-methoxyphenyl)methyl]hexan-3-one has a molecular weight of 220.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]hexan-3-one is sourced from PubChem (CID 112507898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).