ethyl 7-(4-methylphenyl)-7-oxoheptanoate

C16H22O3 — CID 24727327

IUPACethyl 7-(4-methylphenyl)-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O3/c1-3-19-16(18)8-6-4-5-7-15(17)14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
InChIKeyVUXXBNAAJIMSMH-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.69
Rot. Bonds8

About ethyl 7-(4-methylphenyl)-7-oxoheptanoate

ethyl 7-(4-methylphenyl)-7-oxoheptanoate (PubChem CID 24727327) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 7-(4-methylphenyl)-7-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-(4-methylphenyl)-7-oxoheptanoate
PubChem CID24727327
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 7-(4-methylphenyl)-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O3/c1-3-19-16(18)8-6-4-5-7-15(17)14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
InChIKeyVUXXBNAAJIMSMH-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.69
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

ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
CID 24727573
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
CID 24727479
diethyl icosanedioate
CID 5058538
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
CID 11441629
ethyl 4-(4-methylphenyl)butanoate
CID 10013221

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methylphenyl)-7-oxoheptanoate?
The IUPAC name of ethyl 7-(4-methylphenyl)-7-oxoheptanoate (CID 24727327) is ethyl 7-(4-methylphenyl)-7-oxoheptanoate.
What is the SMILES notation for ethyl 7-(4-methylphenyl)-7-oxoheptanoate?
The canonical SMILES for ethyl 7-(4-methylphenyl)-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 7-(4-methylphenyl)-7-oxoheptanoate?
The InChIKey is VUXXBNAAJIMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-19-16(18)8-6-4-5-7-15(17)14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3.
What are the key properties of ethyl 7-(4-methylphenyl)-7-oxoheptanoate?
ethyl 7-(4-methylphenyl)-7-oxoheptanoate has a molecular weight of 262.35 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-methylphenyl)-7-oxoheptanoate is sourced from PubChem (CID 24727327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).