ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate

C18H26O4 — CID 86073242

IUPACethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(CCCC(=O)OCC)c1
InChIInChI=1S/C18H26O4/c1-3-21-17(19)12-6-10-15-8-5-9-16(14-15)11-7-13-18(20)22-4-2/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3
InChIKeyYNCIPKZJGZVMIS-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.46
Rot. Bonds10

About ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate

ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate (PubChem CID 86073242) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
PubChem CID86073242
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(CCCC(=O)OCC)c1
InChIInChI=1S/C18H26O4/c1-3-21-17(19)12-6-10-15-8-5-9-16(14-15)11-7-13-18(20)22-4-2/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3
InChIKeyYNCIPKZJGZVMIS-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
ethyl 4-[3-(methoxymethoxy)phenyl]butanoate
CID 23074340
ethyl 6-(3-methanethioylphenyl)hexanoate
CID 143474698
ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate
CID 91383142
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate?
The IUPAC name of ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate (CID 86073242) is ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate?
The canonical SMILES for ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate is CCOC(=O)CCCc1cccc(CCCC(=O)OCC)c1.
What is the InChIKey of ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate?
The InChIKey is YNCIPKZJGZVMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-21-17(19)12-6-10-15-8-5-9-16(14-15)11-7-13-18(20)22-4-2/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate?
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate has a molecular weight of 306.40 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate is sourced from PubChem (CID 86073242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).