1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one

C13H18O3 — CID 118438431

IUPAC1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(CC)c(OC)cc1CO
InChIInChI=1S/C13H18O3/c1-4-9-6-11(12(15)5-2)10(8-14)7-13(9)16-3/h6-7,14H,4-5,8H2,1-3H3
InChIKeyIQAYILHMQSQSEZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.34
Rot. Bonds5

About 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one

1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one (PubChem CID 118438431) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one
PubChem CID118438431
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(CC)c(OC)cc1CO
InChIInChI=1S/C13H18O3/c1-4-9-6-11(12(15)5-2)10(8-14)7-13(9)16-3/h6-7,14H,4-5,8H2,1-3H3
InChIKeyIQAYILHMQSQSEZ-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone
CID 58282489
2,5-diethyl-4-methoxyphenol
CID 162375149
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 134578778
(5-chloro-2-ethyl-4-methoxyphenyl)methanol
CID 84669748
1-(5-hydroxy-2-methoxyphenyl)propan-1-one
CID 15574178
1-(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 68757137
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
1-[5-hydroxy-4-methoxy-2-(methylamino)phenyl]propan-1-one
CID 163275234
methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate
CID 174716645
3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 165394364

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one (CID 118438431) is 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one is CCC(=O)c1cc(CC)c(OC)cc1CO.
What is the InChIKey of 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one?
The InChIKey is IQAYILHMQSQSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-9-6-11(12(15)5-2)10(8-14)7-13(9)16-3/h6-7,14H,4-5,8H2,1-3H3.
What are the key properties of 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one?
1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one is sourced from PubChem (CID 118438431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).