3-(4-butoxyphenyl)-2-oxopropan-1-olate

C13H17O3- — CID 58028394

IUPAC3-(4-butoxyphenyl)-2-oxopropan-1-olate
SMILESCCCCOc1ccc(CC(=O)C[O-])cc1
InChIInChI=1S/C13H17O3/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(15)10-14/h4-7H,2-3,8-10H2,1H3/q-1
InChIKeyHHZZACLGXYQESM-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.34
Rot. Bonds7

About 3-(4-butoxyphenyl)-2-oxopropan-1-olate

3-(4-butoxyphenyl)-2-oxopropan-1-olate (PubChem CID 58028394) has the molecular formula C13H17O3- and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-2-oxopropan-1-olate.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-2-oxopropan-1-olate
PubChem CID58028394
Molecular FormulaC13H17O3-
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name3-(4-butoxyphenyl)-2-oxopropan-1-olate
SMILESCCCCOc1ccc(CC(=O)C[O-])cc1
InChIInChI=1S/C13H17O3/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(15)10-14/h4-7H,2-3,8-10H2,1H3/q-1
InChIKeyHHZZACLGXYQESM-UHFFFAOYSA-N
XLogP1.34
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-3-hydroxypropan-2-one
CID 58028393
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-methylprop-2-enyl)-4-pentoxybenzene
CID 146002705
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
1-(3-butoxyphenyl)butan-2-one
CID 82161239
2-(4-butoxyphenyl)-1-cyclohexylethanone
CID 71053379
1-[4-[2-(ethylamino)ethoxy]phenyl]butan-2-one
CID 167241747

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-2-oxopropan-1-olate?
The IUPAC name of 3-(4-butoxyphenyl)-2-oxopropan-1-olate (CID 58028394) is 3-(4-butoxyphenyl)-2-oxopropan-1-olate.
What is the SMILES notation for 3-(4-butoxyphenyl)-2-oxopropan-1-olate?
The canonical SMILES for 3-(4-butoxyphenyl)-2-oxopropan-1-olate is CCCCOc1ccc(CC(=O)C[O-])cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-2-oxopropan-1-olate?
The InChIKey is HHZZACLGXYQESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O3/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(15)10-14/h4-7H,2-3,8-10H2,1H3/q-1.
What are the key properties of 3-(4-butoxyphenyl)-2-oxopropan-1-olate?
3-(4-butoxyphenyl)-2-oxopropan-1-olate has a molecular weight of 221.28 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-2-oxopropan-1-olate is sourced from PubChem (CID 58028394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).