3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid

C13H18O5 — CID 71162969

IUPAC3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(CO)c(C(O)C(C)(C)O)c1
InChIInChI=1S/C13H18O5/c1-7-4-8(11(15)13(2,3)18)10(6-14)9(5-7)12(16)17/h4-5,11,14-15,18H,6H2,1-3H3,(H,16,17)
InChIKeyWIMYUDWVYGJWDW-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.99
Rot. Bonds4

About 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid

3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid (PubChem CID 71162969) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid
PubChem CID71162969
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(CO)c(C(O)C(C)(C)O)c1
InChIInChI=1S/C13H18O5/c1-7-4-8(11(15)13(2,3)18)10(6-14)9(5-7)12(16)17/h4-5,11,14-15,18H,6H2,1-3H3,(H,16,17)
InChIKeyWIMYUDWVYGJWDW-UHFFFAOYSA-N
XLogP0.99
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid?
The IUPAC name of 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid (CID 71162969) is 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid.
What is the SMILES notation for 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid?
The canonical SMILES for 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)c(CO)c(C(O)C(C)(C)O)c1.
What is the InChIKey of 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid?
The InChIKey is WIMYUDWVYGJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-4-8(11(15)13(2,3)18)10(6-14)9(5-7)12(16)17/h4-5,11,14-15,18H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid?
3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid has a molecular weight of 254.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid is sourced from PubChem (CID 71162969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).