ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate

C18H24O6 — CID 54397227

IUPACethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(O)c(CCC(=O)OCC)c1
InChIInChI=1S/C18H24O6/c1-3-23-17(21)7-5-6-15(19)13-8-10-16(20)14(12-13)9-11-18(22)24-4-2/h8,10,12,20H,3-7,9,11H2,1-2H3
InChIKeyVKVWPSOLRMRIEH-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.80
Rot. Bonds10

About ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate

ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate (PubChem CID 54397227) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
PubChem CID54397227
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Nameethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(O)c(CCC(=O)OCC)c1
InChIInChI=1S/C18H24O6/c1-3-23-17(21)7-5-6-15(19)13-8-10-16(20)14(12-13)9-11-18(22)24-4-2/h8,10,12,20H,3-7,9,11H2,1-2H3
InChIKeyVKVWPSOLRMRIEH-UHFFFAOYSA-N
XLogP2.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
CID 132991348
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
CID 19921943
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate (CID 54397227) is ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(O)c(CCC(=O)OCC)c1.
What is the InChIKey of ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate?
The InChIKey is VKVWPSOLRMRIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-3-23-17(21)7-5-6-15(19)13-8-10-16(20)14(12-13)9-11-18(22)24-4-2/h8,10,12,20H,3-7,9,11H2,1-2H3.
What are the key properties of ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate?
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate has a molecular weight of 336.38 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate is sourced from PubChem (CID 54397227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).