2-benzyl-2-ethylpropane-1,3-diol

C12H18O2 — CID 19862076

IUPAC2-benzyl-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Cc1ccccc1
InChIInChI=1S/C12H18O2/c1-2-12(9-13,10-14)8-11-6-4-3-5-7-11/h3-7,13-14H,2,8-10H2,1H3
InChIKeyBZMZEERAUFNSOV-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.61
Rot. Bonds5

About 2-benzyl-2-ethylpropane-1,3-diol

2-benzyl-2-ethylpropane-1,3-diol (PubChem CID 19862076) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-benzyl-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-benzyl-2-ethylpropane-1,3-diol
PubChem CID19862076
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-benzyl-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Cc1ccccc1
InChIInChI=1S/C12H18O2/c1-2-12(9-13,10-14)8-11-6-4-3-5-7-11/h3-7,13-14H,2,8-10H2,1H3
InChIKeyBZMZEERAUFNSOV-UHFFFAOYSA-N
XLogP1.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-2-ethylpropane-1,3-diol 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-benzyl-2-(2-methoxyethyl)propane-1,3-diol
CID 79450709
2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-ol
CID 66060199
2,2-diethylundecylbenzene
CID 151975771
2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
CID 79450388
azane;3-benzylpentan-3-ol
CID 173295411
2-benzyl-2-[(2,6-difluorophenyl)methyl]propane-1,3-diol
CID 114934981
2,2-difluorobutylbenzene
CID 12695736
(2-ethyl-2-methylbutyl)benzene
CID 123641908
2-chloro-2-methyl-3-phenylpropan-1-ol
CID 130128732
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
azane;2,2-dimethylbutylbenzene
CID 175285583
2-ethyl-2-[(2-fluorophenyl)methyl]butan-1-ol
CID 66058091

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-ethylpropane-1,3-diol?
The IUPAC name of 2-benzyl-2-ethylpropane-1,3-diol (CID 19862076) is 2-benzyl-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-benzyl-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-benzyl-2-ethylpropane-1,3-diol is CCC(CO)(CO)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-ethylpropane-1,3-diol?
The InChIKey is BZMZEERAUFNSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-12(9-13,10-14)8-11-6-4-3-5-7-11/h3-7,13-14H,2,8-10H2,1H3.
What are the key properties of 2-benzyl-2-ethylpropane-1,3-diol?
2-benzyl-2-ethylpropane-1,3-diol has a molecular weight of 194.27 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-ethylpropane-1,3-diol is sourced from PubChem (CID 19862076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).