4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid

C12H16O6 — CID 69118791

IUPAC4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid
SMILESCOC(OC)C(O)c1c(O)ccc(C(=O)O)c1C
InChIInChI=1S/C12H16O6/c1-6-7(11(15)16)4-5-8(13)9(6)10(14)12(17-2)18-3/h4-5,10,12-14H,1-3H3,(H,15,16)
InChIKeyWPNZBKNEKQWTTF-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.05
Rot. Bonds5

About 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid

4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid (PubChem CID 69118791) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid
PubChem CID69118791
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid
SMILESCOC(OC)C(O)c1c(O)ccc(C(=O)O)c1C
InChIInChI=1S/C12H16O6/c1-6-7(11(15)16)4-5-8(13)9(6)10(14)12(17-2)18-3/h4-5,10,12-14H,1-3H3,(H,15,16)
InChIKeyWPNZBKNEKQWTTF-UHFFFAOYSA-N
XLogP1.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid?
The IUPAC name of 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid (CID 69118791) is 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid?
The canonical SMILES for 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid is COC(OC)C(O)c1c(O)ccc(C(=O)O)c1C.
What is the InChIKey of 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid?
The InChIKey is WPNZBKNEKQWTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-6-7(11(15)16)4-5-8(13)9(6)10(14)12(17-2)18-3/h4-5,10,12-14H,1-3H3,(H,15,16).
What are the key properties of 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid?
4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid has a molecular weight of 256.25 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-hydroxy-2,2-dimethoxyethyl)-2-methylbenzoic acid is sourced from PubChem (CID 69118791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).