1-(4-butan-2-ylphenoxy)propan-2-one

C13H18O2 — CID 59101826

IUPAC1-(4-butan-2-ylphenoxy)propan-2-one
SMILESCCC(C)c1ccc(OCC(C)=O)cc1
InChIInChI=1S/C13H18O2/c1-4-10(2)12-5-7-13(8-6-12)15-9-11(3)14/h5-8,10H,4,9H2,1-3H3
InChIKeyATOJNTUPHCRSKP-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.17
Rot. Bonds5

About 1-(4-butan-2-ylphenoxy)propan-2-one

1-(4-butan-2-ylphenoxy)propan-2-one (PubChem CID 59101826) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenoxy)propan-2-one.

Molecular Properties

Compound Name1-(4-butan-2-ylphenoxy)propan-2-one
PubChem CID59101826
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(4-butan-2-ylphenoxy)propan-2-one
SMILESCCC(C)c1ccc(OCC(C)=O)cc1
InChIInChI=1S/C13H18O2/c1-4-10(2)12-5-7-13(8-6-12)15-9-11(3)14/h5-8,10H,4,9H2,1-3H3
InChIKeyATOJNTUPHCRSKP-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
1-butan-2-yl-4-[(E)-3-chloro-2-methylprop-2-enoxy]benzene
CID 106440303
methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate
CID 22894436
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
2-[4-(2-oxopropoxy)phenyl]propanedioic acid
CID 67574967
2-(4-butan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 103599891
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
2-amino-3-(4-butan-2-ylphenoxy)propanamide
CID 107663516
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 7643309
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 918574
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenoxy)propan-2-one?
The IUPAC name of 1-(4-butan-2-ylphenoxy)propan-2-one (CID 59101826) is 1-(4-butan-2-ylphenoxy)propan-2-one.
What is the SMILES notation for 1-(4-butan-2-ylphenoxy)propan-2-one?
The canonical SMILES for 1-(4-butan-2-ylphenoxy)propan-2-one is CCC(C)c1ccc(OCC(C)=O)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenoxy)propan-2-one?
The InChIKey is ATOJNTUPHCRSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-10(2)12-5-7-13(8-6-12)15-9-11(3)14/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 1-(4-butan-2-ylphenoxy)propan-2-one?
1-(4-butan-2-ylphenoxy)propan-2-one has a molecular weight of 206.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenoxy)propan-2-one is sourced from PubChem (CID 59101826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).