1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one

C13H18O3 — CID 62380490

IUPAC1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one
SMILESCCCC(=O)c1cc(CCOC)ccc1O
InChIInChI=1S/C13H18O3/c1-3-4-12(14)11-9-10(7-8-16-2)5-6-13(11)15/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyDMXLNQFOVUKRJQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one

1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one (PubChem CID 62380490) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one
PubChem CID62380490
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one
SMILESCCCC(=O)c1cc(CCOC)ccc1O
InChIInChI=1S/C13H18O3/c1-3-4-12(14)11-9-10(7-8-16-2)5-6-13(11)15/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyDMXLNQFOVUKRJQ-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Salicylaldehyde
CID 6998
4'-Hydroxyacetophenone
CID 7469
3-Methylsalicylic Acid
CID 6738
2-Ethylhexyl salicylate
CID 8364
2'-Hydroxyacetophenone
CID 8375
2',4'-Dihydroxyacetophenone
CID 6990
2'-Hydroxychalcone
CID 638276
Isoamyl salicylate
CID 6874
4'-Hydroxypropiophenone
CID 6271
Hexyl Salicylate
CID 22629
3,5-Di-tert-butyl-4-hydroxybenzaldehyde
CID 73219
Amyl Salicylate
CID 16299

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one?
The IUPAC name of 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one (CID 62380490) is 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one is CCCC(=O)c1cc(CCOC)ccc1O.
What is the InChIKey of 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one?
The InChIKey is DMXLNQFOVUKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-12(14)11-9-10(7-8-16-2)5-6-13(11)15/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one?
1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one is sourced from PubChem (CID 62380490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).