ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate

C13H16O5 — CID 132991348

IUPACethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C13H16O5/c1-2-18-13(17)5-3-4-12(16)9-6-10(14)8-11(15)7-9/h6-8,14-15H,2-5H2,1H3
InChIKeyKSUAFWACMKGYOO-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.01
Rot. Bonds6

About ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate

ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate (PubChem CID 132991348) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
PubChem CID132991348
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C13H16O5/c1-2-18-13(17)5-3-4-12(16)9-6-10(14)8-11(15)7-9/h6-8,14-15H,2-5H2,1H3
InChIKeyKSUAFWACMKGYOO-UHFFFAOYSA-N
XLogP2.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
diethyl hexanedioate
CID 160747628
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate?
The IUPAC name of ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate (CID 132991348) is ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate is CCOC(=O)CCCC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate?
The InChIKey is KSUAFWACMKGYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-18-13(17)5-3-4-12(16)9-6-10(14)8-11(15)7-9/h6-8,14-15H,2-5H2,1H3.
What are the key properties of ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate?
ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate has a molecular weight of 252.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate is sourced from PubChem (CID 132991348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).