methyl 4-oxo-4-(4-propylphenyl)butanoate

C14H18O3 — CID 82116427

IUPACmethyl 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYFPLTAZDCKXVGW-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.78
Rot. Bonds6

About methyl 4-oxo-4-(4-propylphenyl)butanoate

methyl 4-oxo-4-(4-propylphenyl)butanoate (PubChem CID 82116427) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 4-oxo-4-(4-propylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(4-propylphenyl)butanoate
PubChem CID82116427
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYFPLTAZDCKXVGW-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-oxo-5-(4-propylphenyl)pentanoate
CID 63900279
methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 43414117
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
4-oxo-N-propyl-4-(4-propylphenyl)butanamide
CID 94273839
methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
CID 40724039
5-methoxy-1-(4-propylphenyl)pentane-1,3-dione
CID 43321437
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-methoxyphenyl)-2-(4-propylphenyl)ethanone
CID 71380079
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(4-propylphenyl)butanoate?
The IUPAC name of methyl 4-oxo-4-(4-propylphenyl)butanoate (CID 82116427) is methyl 4-oxo-4-(4-propylphenyl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(4-propylphenyl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(4-propylphenyl)butanoate is CCCc1ccc(C(=O)CCC(=O)OC)cc1.
What is the InChIKey of methyl 4-oxo-4-(4-propylphenyl)butanoate?
The InChIKey is YFPLTAZDCKXVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-oxo-4-(4-propylphenyl)butanoate?
methyl 4-oxo-4-(4-propylphenyl)butanoate has a molecular weight of 234.29 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(4-propylphenyl)butanoate is sourced from PubChem (CID 82116427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).