5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one

C17H24O4 — CID 102453718

IUPAC5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
SMILESCC(=O)CCCOc1cc(C)cc(OCCCC(C)=O)c1
InChIInChI=1S/C17H24O4/c1-13-10-16(20-8-4-6-14(2)18)12-17(11-13)21-9-5-7-15(3)19/h10-12H,4-9H2,1-3H3
InChIKeyKCEJUKWBIDFLRW-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.49
Rot. Bonds10

About 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one

5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one (PubChem CID 102453718) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one.

Molecular Properties

Compound Name5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
PubChem CID102453718
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
SMILESCC(=O)CCCOc1cc(C)cc(OCCCC(C)=O)c1
InChIInChI=1S/C17H24O4/c1-13-10-16(20-8-4-6-14(2)18)12-17(11-13)21-9-5-7-15(3)19/h10-12H,4-9H2,1-3H3
InChIKeyKCEJUKWBIDFLRW-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-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

1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene
CID 114477410
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 43466285
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
3-(3,5-dimethylphenoxy)propanehydrazide
CID 43244782
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202
2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate
CID 138751500
1,3-bis(2-chloroethoxy)-5-methylbenzene
CID 86221036
5-(4-acetyl-3-fluorophenoxy)pentan-2-one
CID 107717486
N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one?
The IUPAC name of 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one (CID 102453718) is 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one.
What is the SMILES notation for 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one?
The canonical SMILES for 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one is CC(=O)CCCOc1cc(C)cc(OCCCC(C)=O)c1.
What is the InChIKey of 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one?
The InChIKey is KCEJUKWBIDFLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13-10-16(20-8-4-6-14(2)18)12-17(11-13)21-9-5-7-15(3)19/h10-12H,4-9H2,1-3H3.
What are the key properties of 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one?
5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one has a molecular weight of 292.38 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one is sourced from PubChem (CID 102453718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).