1-(2,6-dimethoxyphenyl)pentan-3-one

C13H18O3 — CID 116811041

IUPAC1-(2,6-dimethoxyphenyl)pentan-3-one
SMILESCCC(=O)CCc1c(OC)cccc1OC
InChIInChI=1S/C13H18O3/c1-4-10(14)8-9-11-12(15-2)6-5-7-13(11)16-3/h5-7H,4,8-9H2,1-3H3
InChIKeyVZQCSHYAHWAZSZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.62
Rot. Bonds6

About 1-(2,6-dimethoxyphenyl)pentan-3-one

1-(2,6-dimethoxyphenyl)pentan-3-one (PubChem CID 116811041) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)pentan-3-one
PubChem CID116811041
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(2,6-dimethoxyphenyl)pentan-3-one
SMILESCCC(=O)CCc1c(OC)cccc1OC
InChIInChI=1S/C13H18O3/c1-4-10(14)8-9-11-12(15-2)6-5-7-13(11)16-3/h5-7H,4,8-9H2,1-3H3
InChIKeyVZQCSHYAHWAZSZ-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dimethoxyphenyl)-N-ethylpropanamide
CID 100789335
6-(2-fluoro-3-methoxyphenyl)hexan-3-one
CID 104795064
N-[(2S)-butan-2-yl]-3-(2,6-dimethoxyphenyl)propanamide
CID 100789348
6-(2-bromo-6-methoxyphenoxy)hexan-3-one
CID 106802157
3-(2,6-dimethoxyphenyl)-N-(2-methoxyphenyl)propanamide
CID 100789518
3-(2,6-dimethoxyphenyl)-N-(4-ethylphenyl)propanamide
CID 100789404
2-butyl-1,3-dimethoxybenzene
CID 524840
3-(2,6-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 100789389
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
N,N-dibenzyl-3-(2,6-dimethoxyphenyl)propanamide
CID 100789556
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461
3-(2,6-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100789568

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)pentan-3-one?
The IUPAC name of 1-(2,6-dimethoxyphenyl)pentan-3-one (CID 116811041) is 1-(2,6-dimethoxyphenyl)pentan-3-one.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)pentan-3-one?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)pentan-3-one is CCC(=O)CCc1c(OC)cccc1OC.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)pentan-3-one?
The InChIKey is VZQCSHYAHWAZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10(14)8-9-11-12(15-2)6-5-7-13(11)16-3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)pentan-3-one?
1-(2,6-dimethoxyphenyl)pentan-3-one has a molecular weight of 222.28 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)pentan-3-one is sourced from PubChem (CID 116811041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).