1-(4-butoxy-3-ethoxyphenyl)propan-1-one

C15H22O3 — CID 83952161

IUPAC1-(4-butoxy-3-ethoxyphenyl)propan-1-one
SMILESCCCCOc1ccc(C(=O)CC)cc1OCC
InChIInChI=1S/C15H22O3/c1-4-7-10-18-14-9-8-12(13(16)5-2)11-15(14)17-6-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyDLBMDRZAGQITOK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.86
Rot. Bonds8

About 1-(4-butoxy-3-ethoxyphenyl)propan-1-one

1-(4-butoxy-3-ethoxyphenyl)propan-1-one (PubChem CID 83952161) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-butoxy-3-ethoxyphenyl)propan-1-one
PubChem CID83952161
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(4-butoxy-3-ethoxyphenyl)propan-1-one
SMILESCCCCOc1ccc(C(=O)CC)cc1OCC
InChIInChI=1S/C15H22O3/c1-4-7-10-18-14-9-8-12(13(16)5-2)11-15(14)17-6-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyDLBMDRZAGQITOK-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.86
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-ethoxy-3-ethylphenyl)propan-1-one
CID 82054209
1-(4-butoxy-3-ethoxyphenyl)butan-2-one
CID 82160747
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
3,4-di(tridecoxy)benzoic acid
CID 66940296
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol
CID 101023199
4-butoxy-3-ethoxy-N-(4-methoxyphenyl)benzamide
CID 27228846

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)propan-1-one (CID 83952161) is 1-(4-butoxy-3-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-butoxy-3-ethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)propan-1-one is CCCCOc1ccc(C(=O)CC)cc1OCC.
What is the InChIKey of 1-(4-butoxy-3-ethoxyphenyl)propan-1-one?
The InChIKey is DLBMDRZAGQITOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-7-10-18-14-9-8-12(13(16)5-2)11-15(14)17-6-3/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 1-(4-butoxy-3-ethoxyphenyl)propan-1-one?
1-(4-butoxy-3-ethoxyphenyl)propan-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 83952161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).