ethyl 6-(3-methylphenyl)-6-oxohexanoate

C15H20O3 — CID 24727324

IUPACethyl 6-(3-methylphenyl)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)c1cccc(C)c1
InChIInChI=1S/C15H20O3/c1-3-18-15(17)10-5-4-9-14(16)13-8-6-7-12(2)11-13/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyDMSULIMIYRAASY-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.30
Rot. Bonds7

About ethyl 6-(3-methylphenyl)-6-oxohexanoate

ethyl 6-(3-methylphenyl)-6-oxohexanoate (PubChem CID 24727324) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 6-(3-methylphenyl)-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(3-methylphenyl)-6-oxohexanoate
PubChem CID24727324
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 6-(3-methylphenyl)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)c1cccc(C)c1
InChIInChI=1S/C15H20O3/c1-3-18-15(17)10-5-4-9-14(16)13-8-6-7-12(2)11-13/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyDMSULIMIYRAASY-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
1-(3-methylphenyl)butan-1-one
CID 4304992
ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
CID 24727479
ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 5119710
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
CID 132991348
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methylphenyl)-6-oxohexanoate?
The IUPAC name of ethyl 6-(3-methylphenyl)-6-oxohexanoate (CID 24727324) is ethyl 6-(3-methylphenyl)-6-oxohexanoate.
What is the SMILES notation for ethyl 6-(3-methylphenyl)-6-oxohexanoate?
The canonical SMILES for ethyl 6-(3-methylphenyl)-6-oxohexanoate is CCOC(=O)CCCCC(=O)c1cccc(C)c1.
What is the InChIKey of ethyl 6-(3-methylphenyl)-6-oxohexanoate?
The InChIKey is DMSULIMIYRAASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-18-15(17)10-5-4-9-14(16)13-8-6-7-12(2)11-13/h6-8,11H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 6-(3-methylphenyl)-6-oxohexanoate?
ethyl 6-(3-methylphenyl)-6-oxohexanoate has a molecular weight of 248.32 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methylphenyl)-6-oxohexanoate is sourced from PubChem (CID 24727324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).