1-(4-butoxyphenyl)-3-hydroxypropan-2-one

C13H18O3 — CID 58028393

IUPAC1-(4-butoxyphenyl)-3-hydroxypropan-2-one
SMILESCCCCOc1ccc(CC(=O)CO)cc1
InChIInChI=1S/C13H18O3/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(15)10-14/h4-7,14H,2-3,8-10H2,1H3
InChIKeyMFIUDYIEHOCWCX-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.97
Rot. Bonds7

About 1-(4-butoxyphenyl)-3-hydroxypropan-2-one

1-(4-butoxyphenyl)-3-hydroxypropan-2-one (PubChem CID 58028393) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-hydroxypropan-2-one
PubChem CID58028393
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(4-butoxyphenyl)-3-hydroxypropan-2-one
SMILESCCCCOc1ccc(CC(=O)CO)cc1
InChIInChI=1S/C13H18O3/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(15)10-14/h4-7,14H,2-3,8-10H2,1H3
InChIKeyMFIUDYIEHOCWCX-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-butoxyphenyl)-2-oxopropan-1-olate
CID 58028394
2-(4-pentoxyphenyl)acetate
CID 7009494
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584
bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
1-(2-methylprop-2-enyl)-4-pentoxybenzene
CID 146002705
1-(3-butoxyphenyl)butan-2-one
CID 82161239
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
1-(4-propoxyphenyl)heptan-4-one
CID 83932327
2-(4-butoxyphenyl)-1-cyclohexylethanone
CID 71053379

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-hydroxypropan-2-one?
The IUPAC name of 1-(4-butoxyphenyl)-3-hydroxypropan-2-one (CID 58028393) is 1-(4-butoxyphenyl)-3-hydroxypropan-2-one.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-hydroxypropan-2-one?
The canonical SMILES for 1-(4-butoxyphenyl)-3-hydroxypropan-2-one is CCCCOc1ccc(CC(=O)CO)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-hydroxypropan-2-one?
The InChIKey is MFIUDYIEHOCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(15)10-14/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-3-hydroxypropan-2-one?
1-(4-butoxyphenyl)-3-hydroxypropan-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-hydroxypropan-2-one is sourced from PubChem (CID 58028393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).