1-(3-butoxyphenyl)butan-2-one

C14H20O2 — CID 82161239

IUPAC1-(3-butoxyphenyl)butan-2-one
SMILESCCCCOc1cccc(CC(=O)CC)c1
InChIInChI=1S/C14H20O2/c1-3-5-9-16-14-8-6-7-12(11-14)10-13(15)4-2/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyZPYGYGSDUMTABF-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.39
Rot. Bonds7

About 1-(3-butoxyphenyl)butan-2-one

1-(3-butoxyphenyl)butan-2-one (PubChem CID 82161239) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-(3-butoxyphenyl)butan-2-one
PubChem CID82161239
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(3-butoxyphenyl)butan-2-one
SMILESCCCCOc1cccc(CC(=O)CC)c1
InChIInChI=1S/C14H20O2/c1-3-5-9-16-14-8-6-7-12(11-14)10-13(15)4-2/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyZPYGYGSDUMTABF-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.39
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

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CID 11975056
2-oxo-3-(3-propoxyphenyl)propanoic acid
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7-(3-propoxyphenyl)heptan-3-one
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N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
1-(4-butoxy-3-ethoxyphenyl)butan-2-one
CID 82160747
[3-(2-butoxyethoxy)phenyl]methanol
CID 61483192
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
4-(3-pentadecylphenoxy)butanamide
CID 22354511
1-(4-butoxyphenyl)-3-hydroxypropan-2-one
CID 58028393
2-(3-octoxyphenyl)ethanol
CID 141227544

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)butan-2-one?
The IUPAC name of 1-(3-butoxyphenyl)butan-2-one (CID 82161239) is 1-(3-butoxyphenyl)butan-2-one.
What is the SMILES notation for 1-(3-butoxyphenyl)butan-2-one?
The canonical SMILES for 1-(3-butoxyphenyl)butan-2-one is CCCCOc1cccc(CC(=O)CC)c1.
What is the InChIKey of 1-(3-butoxyphenyl)butan-2-one?
The InChIKey is ZPYGYGSDUMTABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-5-9-16-14-8-6-7-12(11-14)10-13(15)4-2/h6-8,11H,3-5,9-10H2,1-2H3.
What are the key properties of 1-(3-butoxyphenyl)butan-2-one?
1-(3-butoxyphenyl)butan-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)butan-2-one is sourced from PubChem (CID 82161239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).