1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone

C14H20O3 — CID 43789546

IUPAC1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
SMILESCCCCOCc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C14H20O3/c1-4-5-8-17-10-13-9-12(11(2)15)6-7-14(13)16-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyNAAPXXKHNRBDFO-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.21
Rot. Bonds7

About 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone

1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone (PubChem CID 43789546) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
PubChem CID43789546
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
SMILESCCCCOCc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C14H20O3/c1-4-5-8-17-10-13-9-12(11(2)15)6-7-14(13)16-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyNAAPXXKHNRBDFO-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.21
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-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]ethanone
CID 103284445
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)-N-pentylacetamide
CID 78791662
N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62017074
2-(5-acetyl-2-methoxyphenyl)-N-(3-ethoxypropyl)acetamide
CID 78789004
3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
CID 76908991
1-[4-methoxy-3-(thiophen-2-ylmethoxymethyl)phenyl]ethanone
CID 62032194
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone (CID 43789546) is 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone is CCCCOCc1cc(C(C)=O)ccc1OC.
What is the InChIKey of 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone?
The InChIKey is NAAPXXKHNRBDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-8-17-10-13-9-12(11(2)15)6-7-14(13)16-3/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone?
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 43789546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).