1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol

C13H18O5 — CID 171873034

IUPAC1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccccc1C1OCCO1
InChIInChI=1S/C13H18O5/c14-6-5-11(15)12(16)9-3-1-2-4-10(9)13-17-7-8-18-13/h1-4,11-16H,5-8H2
InChIKeyUZUZYPOZGGWUNL-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.51
Rot. Bonds5

About 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol

1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol (PubChem CID 171873034) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol
PubChem CID171873034
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccccc1C1OCCO1
InChIInChI=1S/C13H18O5/c14-6-5-11(15)12(16)9-3-1-2-4-10(9)13-17-7-8-18-13/h1-4,11-16H,5-8H2
InChIKeyUZUZYPOZGGWUNL-UHFFFAOYSA-N
XLogP0.51
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol 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

1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
CID 171872248
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane
CID 121219360
2-[2-(1,3-dioxolan-2-yl)phenoxy]ethanol
CID 170873933
1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol
CID 171873026
2-[2-(1,3-dioxolan-2-yl)phenyl]acetic acid
CID 10262496
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
1-(2-cyclobutylphenyl)butane-1,2-diol
CID 103454593
1-(4-phenylphenyl)butane-1,2,4-triol
CID 171873101
3-[2-(1,3-dioxolan-2-yl)phenyl]pentan-3-ol
CID 15447749
1-pyrimidin-2-ylbutane-1,2,4-triol
CID 171871708
2-[2-[2-(1,3-dioxolan-2-yl)phenyl]tellanylphenyl]-1,3-dioxolane
CID 3059910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol (CID 171873034) is 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol is OCCC(O)C(O)c1ccccc1C1OCCO1.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol?
The InChIKey is UZUZYPOZGGWUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c14-6-5-11(15)12(16)9-3-1-2-4-10(9)13-17-7-8-18-13/h1-4,11-16H,5-8H2.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol?
1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol has a molecular weight of 254.28 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol is sourced from PubChem (CID 171873034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).