2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one

C14H20O5 — CID 116923105

IUPAC2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
SMILESCCC(CO)C(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C14H20O5/c1-5-9(8-15)14(16)10-6-12(18-3)13(19-4)7-11(10)17-2/h6-7,9,15H,5,8H2,1-4H3
InChIKeyZLJGHFCTBUVWLK-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.91
Rot. Bonds7

About 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one

2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one (PubChem CID 116923105) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
PubChem CID116923105
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
SMILESCCC(CO)C(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C14H20O5/c1-5-9(8-15)14(16)10-6-12(18-3)13(19-4)7-11(10)17-2/h6-7,9,15H,5,8H2,1-4H3
InChIKeyZLJGHFCTBUVWLK-UHFFFAOYSA-N
XLogP1.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one
CID 116923029
2-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
CID 43161797
2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 116918258
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
ethyl 2,4,5-trimethoxybenzenecarboperoxoate
CID 173267868
2-ethyl-1-(5-iodo-2-methoxyphenyl)hexan-1-one
CID 43339711
2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
CID 116923225
N-ethoxy-2,4,5-trimethoxybenzamide
CID 46536432

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one (CID 116923105) is 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one is CCC(CO)C(=O)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The InChIKey is ZLJGHFCTBUVWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-9(8-15)14(16)10-6-12(18-3)13(19-4)7-11(10)17-2/h6-7,9,15H,5,8H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one?
2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one has a molecular weight of 268.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 116923105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).