1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one

C14H20O2 — CID 105080881

IUPAC1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one
SMILESCCOCCCC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H20O2/c1-4-16-7-5-6-14(15)13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3
InChIKeyANZDBWANZAYOGL-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.30
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one

1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one (PubChem CID 105080881) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one
PubChem CID105080881
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one
SMILESCCOCCCC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H20O2/c1-4-16-7-5-6-14(15)13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3
InChIKeyANZDBWANZAYOGL-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940
4-ethoxy-1-(4-ethoxyphenyl)butan-1-one
CID 105093941
4-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 105122439
4-ethoxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 105097430
3-amino-N-(3-ethoxypropyl)-5-methylbenzamide
CID 113396113
1-(3,5-dimethylphenyl)hex-5-yn-1-one
CID 115798384
1,3-bis(3,5-dimethylphenyl)propan-1-one
CID 24726508
1-(3-ethoxypropoxy)-3,5-dimethylbenzene
CID 65202414
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one
CID 121013346
4-(3,5-dimethylphenyl)-4-oxobutanal
CID 175457717

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one (CID 105080881) is 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one is CCOCCCC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one?
The InChIKey is ANZDBWANZAYOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-16-7-5-6-14(15)13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one?
1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one is sourced from PubChem (CID 105080881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).