1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone

C16H24O3 — CID 60861705

IUPAC1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1COCCC(C)C
InChIInChI=1S/C16H24O3/c1-5-19-16-7-6-14(13(4)17)10-15(16)11-18-9-8-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3
InChIKeyYVMZPHQSOAHEDZ-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.85
Rot. Bonds8

About 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone

1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone (PubChem CID 60861705) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
PubChem CID60861705
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1COCCC(C)C
InChIInChI=1S/C16H24O3/c1-5-19-16-7-6-14(13(4)17)10-15(16)11-18-9-8-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3
InChIKeyYVMZPHQSOAHEDZ-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.85
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-(2-propan-2-yloxyethoxymethyl)phenyl]ethanone
CID 60862201
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
CID 82005623
(5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775896
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
1-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]ethanone
CID 103284445
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone
CID 103746908

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone (CID 60861705) is 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone is CCOc1ccc(C(C)=O)cc1COCCC(C)C.
What is the InChIKey of 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone?
The InChIKey is YVMZPHQSOAHEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-19-16-7-6-14(13(4)17)10-15(16)11-18-9-8-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3.
What are the key properties of 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone?
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone has a molecular weight of 264.37 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone is sourced from PubChem (CID 60861705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).