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

C13H18O5 — CID 171895535

IUPACmethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
SMILESCOC(=O)CC(O)C(O)c1cccc(CCO)c1
InChIInChI=1S/C13H18O5/c1-18-12(16)8-11(15)13(17)10-4-2-3-9(7-10)5-6-14/h2-4,7,11,13-15,17H,5-6,8H2,1H3
InChIKeySJIGVFWQFSMBKZ-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.18
Rot. Bonds6

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

methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate (PubChem CID 171895535) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
PubChem CID171895535
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
SMILESCOC(=O)CC(O)C(O)c1cccc(CCO)c1
InChIInChI=1S/C13H18O5/c1-18-12(16)8-11(15)13(17)10-4-2-3-9(7-10)5-6-14/h2-4,7,11,13-15,17H,5-6,8H2,1H3
InChIKeySJIGVFWQFSMBKZ-UHFFFAOYSA-N
XLogP0.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820445
methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
CID 171895715
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
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
CID 171895362
[3-(2-hydroxyethyl)phenyl]methanediol
CID 57042449
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate (CID 171895535) is methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate is COC(=O)CC(O)C(O)c1cccc(CCO)c1.
What is the InChIKey of methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate?
The InChIKey is SJIGVFWQFSMBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-18-12(16)8-11(15)13(17)10-4-2-3-9(7-10)5-6-14/h2-4,7,11,13-15,17H,5-6,8H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate?
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate has a molecular weight of 254.28 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate is sourced from PubChem (CID 171895535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).