butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate

C15H19ClO3 — CID 114075371

IUPACbutyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C15H19ClO3/c1-3-4-9-19-15(18)8-7-14(17)13-6-5-12(16)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyXAXDGCWOAVPUPE-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.95
Rot. Bonds7

About butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate

butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate (PubChem CID 114075371) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
PubChem CID114075371
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Namebutyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C15H19ClO3/c1-3-4-9-19-15(18)8-7-14(17)13-6-5-12(16)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyXAXDGCWOAVPUPE-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.95
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 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
CID 24727649
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate?
The IUPAC name of butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate (CID 114075371) is butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate?
The canonical SMILES for butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate is CCCCOC(=O)CCC(=O)c1ccc(Cl)cc1C.
What is the InChIKey of butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate?
The InChIKey is XAXDGCWOAVPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-3-4-9-19-15(18)8-7-14(17)13-6-5-12(16)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate?
butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate has a molecular weight of 282.77 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 114075371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).