methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate

C13H18O5 — CID 11184361

IUPACmethyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(CC(O)C(C)(C)O)c1
InChIInChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3
InChIKeyABFHVQPVDSMGNR-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.85
Rot. Bonds4

About methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate

methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate (PubChem CID 11184361) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
PubChem CID11184361
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(CC(O)C(C)(C)O)c1
InChIInChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3
InChIKeyABFHVQPVDSMGNR-UHFFFAOYSA-N
XLogP0.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate?
The IUPAC name of methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate (CID 11184361) is methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate?
The canonical SMILES for methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate is COC(=O)c1ccc(O)c(CC(O)C(C)(C)O)c1.
What is the InChIKey of methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate?
The InChIKey is ABFHVQPVDSMGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3.
What are the key properties of methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate?
methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate has a molecular weight of 254.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate is sourced from PubChem (CID 11184361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).