1-(3-butoxy-4-methoxyphenyl)ethanone

C13H18O3 — CID 21189688

IUPAC1-(3-butoxy-4-methoxyphenyl)ethanone
SMILESCCCCOc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C13H18O3/c1-4-5-8-16-13-9-11(10(2)14)6-7-12(13)15-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyVWNHESFEFMDDOY-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.08
Rot. Bonds6

About 1-(3-butoxy-4-methoxyphenyl)ethanone

1-(3-butoxy-4-methoxyphenyl)ethanone (PubChem CID 21189688) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(3-butoxy-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-butoxy-4-methoxyphenyl)ethanone
PubChem CID21189688
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(3-butoxy-4-methoxyphenyl)ethanone
SMILESCCCCOc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C13H18O3/c1-4-5-8-16-13-9-11(10(2)14)6-7-12(13)15-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyVWNHESFEFMDDOY-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-butoxy-4-methoxyphenyl)ethanone (CID 21189688) is 1-(3-butoxy-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-butoxy-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-butoxy-4-methoxyphenyl)ethanone is CCCCOc1cc(C(C)=O)ccc1OC.
What is the InChIKey of 1-(3-butoxy-4-methoxyphenyl)ethanone?
The InChIKey is VWNHESFEFMDDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-8-16-13-9-11(10(2)14)6-7-12(13)15-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-(3-butoxy-4-methoxyphenyl)ethanone?
1-(3-butoxy-4-methoxyphenyl)ethanone has a molecular weight of 222.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-4-methoxyphenyl)ethanone is sourced from PubChem (CID 21189688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).