1-phenoxy-4-propan-2-yloxybutan-2-one

C13H18O3 — CID 115001458

IUPAC1-phenoxy-4-propan-2-yloxybutan-2-one
SMILESCC(C)OCCC(=O)COc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(2)15-9-8-12(14)10-16-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyWASFAJAJBTWPCJ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.45
Rot. Bonds7

About 1-phenoxy-4-propan-2-yloxybutan-2-one

1-phenoxy-4-propan-2-yloxybutan-2-one (PubChem CID 115001458) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-phenoxy-4-propan-2-yloxybutan-2-one.

Molecular Properties

Compound Name1-phenoxy-4-propan-2-yloxybutan-2-one
PubChem CID115001458
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-phenoxy-4-propan-2-yloxybutan-2-one
SMILESCC(C)OCCC(=O)COc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(2)15-9-8-12(14)10-16-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyWASFAJAJBTWPCJ-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-phenoxy-4-propan-2-yloxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-1-phenoxypentan-2-one
CID 115601921
propan-2-yl 2-phenoxyacetate
CID 11367560
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
1-phenoxyhexan-3-one
CID 60797707
1-methoxy-5-phenoxypentan-3-one
CID 114998471
propan-2-yl 4-phenoxybutanoate
CID 71627864
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
chloromethane;2-phenoxyacetic acid
CID 157255542
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
2-phenoxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 47043812
2-phenoxyacetic acid;titanium
CID 174896747
1-(4-benzoylphenoxy)-3-(propan-2-ylamino)propan-2-one
CID 20507347

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-4-propan-2-yloxybutan-2-one?
The IUPAC name of 1-phenoxy-4-propan-2-yloxybutan-2-one (CID 115001458) is 1-phenoxy-4-propan-2-yloxybutan-2-one.
What is the SMILES notation for 1-phenoxy-4-propan-2-yloxybutan-2-one?
The canonical SMILES for 1-phenoxy-4-propan-2-yloxybutan-2-one is CC(C)OCCC(=O)COc1ccccc1.
What is the InChIKey of 1-phenoxy-4-propan-2-yloxybutan-2-one?
The InChIKey is WASFAJAJBTWPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-11(2)15-9-8-12(14)10-16-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 1-phenoxy-4-propan-2-yloxybutan-2-one?
1-phenoxy-4-propan-2-yloxybutan-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-4-propan-2-yloxybutan-2-one is sourced from PubChem (CID 115001458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).