4-(3-ethoxy-4-hydroxyphenyl)butan-2-one

C12H16O3 — CID 45094126

IUPAC4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
SMILESCCOc1cc(CCC(C)=O)ccc1O
InChIInChI=1S/C12H16O3/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-8,14H,3-5H2,1-2H3
InChIKeyMXLOKFOWFPJWCW-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.31
Rot. Bonds5

About 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one

4-(3-ethoxy-4-hydroxyphenyl)butan-2-one (PubChem CID 45094126) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
PubChem CID45094126
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
SMILESCCOc1cc(CCC(C)=O)ccc1O
InChIInChI=1S/C12H16O3/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-8,14H,3-5H2,1-2H3
InChIKeyMXLOKFOWFPJWCW-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethoxy-4-hydroxyphenyl)butan-2-one;1-(4-hydroxyphenyl)ethanone
CID 175146958
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one;2-phenylethanol
CID 137372095
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one;3-methyl-4-propan-2-ylphenol
CID 175307667
1-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 154133962
2-(3-ethoxy-4-hydroxyphenyl)acetaldehyde
CID 54156927
4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773
4-[(3S)-3-aminobutyl]-2-ethoxyphenol
CID 94920449
3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid
CID 16781603
3-(3,4-diethoxyphenyl)propanamide
CID 28631811
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]propanoate
CID 66907182
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
4-(3-hydroxy-4-methylphenyl)butan-2-one
CID 83695947

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one (CID 45094126) is 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one is CCOc1cc(CCC(C)=O)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one?
The InChIKey is MXLOKFOWFPJWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-8,14H,3-5H2,1-2H3.
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one?
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one has a molecular weight of 208.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one is sourced from PubChem (CID 45094126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).