1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one

C13H18O4 — CID 24972545

IUPAC1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one
SMILESCOc1cc(CC(=O)CC(C)O)cc(OC)c1
InChIInChI=1S/C13H18O4/c1-9(14)4-11(15)5-10-6-12(16-2)8-13(7-10)17-3/h6-9,14H,4-5H2,1-3H3
InChIKeyPHPIVOSRANNBPS-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.59
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one

1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one (PubChem CID 24972545) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one
PubChem CID24972545
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one
SMILESCOc1cc(CC(=O)CC(C)O)cc(OC)c1
InChIInChI=1S/C13H18O4/c1-9(14)4-11(15)5-10-6-12(16-2)8-13(7-10)17-3/h6-9,14H,4-5H2,1-3H3
InChIKeyPHPIVOSRANNBPS-UHFFFAOYSA-N
XLogP1.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one
CID 132600117
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 22954105
3-(3,5-dimethoxyphenyl)prop-1-en-2-ol;ethane
CID 144585769
1-bromo-3-[3-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 134616465
1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one
CID 148900845
1-(3,4-dimethoxyphenyl)-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 10449310
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
1-(3-ethoxy-5-methoxyphenyl)propan-2-one
CID 166641883
propan-2-yl 2-(2,4,6-trimethoxyphenyl)acetate
CID 96708288
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
2-[(3,5-dimethoxyphenyl)methylamino]propanamide
CID 43402365

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one (CID 24972545) is 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one is COc1cc(CC(=O)CC(C)O)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one?
The InChIKey is PHPIVOSRANNBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)4-11(15)5-10-6-12(16-2)8-13(7-10)17-3/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one?
1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one is sourced from PubChem (CID 24972545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).