2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid

C12H14O5 — CID 146599542

IUPAC2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CC1OCC(O)CO1
InChIInChI=1S/C12H14O5/c13-9-6-16-11(17-7-9)5-8-3-1-2-4-10(8)12(14)15/h1-4,9,11,13H,5-7H2,(H,14,15)
InChIKeyGRGCCZYQLJCWHX-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.66
Rot. Bonds3

About 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid

2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid (PubChem CID 146599542) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
PubChem CID146599542
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CC1OCC(O)CO1
InChIInChI=1S/C12H14O5/c13-9-6-16-11(17-7-9)5-8-3-1-2-4-10(8)12(14)15/h1-4,9,11,13H,5-7H2,(H,14,15)
InChIKeyGRGCCZYQLJCWHX-UHFFFAOYSA-N
XLogP0.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-(thiiran-2-ylmethyl)benzoic acid
CID 142661852
2-[2-(1,3-dioxolan-2-ylmethyl)phenyl]acetic acid
CID 170886697
ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727471
2-[(2-hydroxyphenyl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094671
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid
CID 113425613
2-ethylbenzoic acid;tungsten
CID 23518478
2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
CID 7000033
2-(cyclopentyloxymethyl)benzoic acid
CID 43473147
2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid
CID 70483576
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid?
The IUPAC name of 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid (CID 146599542) is 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid is O=C(O)c1ccccc1CC1OCC(O)CO1.
What is the InChIKey of 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid?
The InChIKey is GRGCCZYQLJCWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c13-9-6-16-11(17-7-9)5-8-3-1-2-4-10(8)12(14)15/h1-4,9,11,13H,5-7H2,(H,14,15).
What are the key properties of 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid?
2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid is sourced from PubChem (CID 146599542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).