ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate

C14H20O5 — CID 171897327

IUPACethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(CCO)c1
InChIInChI=1S/C14H20O5/c1-2-19-13(17)9-12(16)14(18)11-5-3-4-10(8-11)6-7-15/h3-5,8,12,14-16,18H,2,6-7,9H2,1H3
InChIKeyBRFJMZDWEWZDQD-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.57
Rot. Bonds7

About ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate

ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate (PubChem CID 171897327) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
PubChem CID171897327
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(CCO)c1
InChIInChI=1S/C14H20O5/c1-2-19-13(17)9-12(16)14(18)11-5-3-4-10(8-11)6-7-15/h3-5,8,12,14-16,18H,2,6-7,9H2,1H3
InChIKeyBRFJMZDWEWZDQD-UHFFFAOYSA-N
XLogP0.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
CID 171897946
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
CID 171898198
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
CID 171898129

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate (CID 171897327) is ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate is CCOC(=O)CC(O)C(O)c1cccc(CCO)c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate?
The InChIKey is BRFJMZDWEWZDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-2-19-13(17)9-12(16)14(18)11-5-3-4-10(8-11)6-7-15/h3-5,8,12,14-16,18H,2,6-7,9H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate?
ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate has a molecular weight of 268.31 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate is sourced from PubChem (CID 171897327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).