2-benzylpropane-1,3-diol

C10H14O2 — CID 520241

IUPAC2-benzylpropane-1,3-diol
SMILESOCC(CO)Cc1ccccc1
InChIInChI=1S/C10H14O2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyLODRGECCKZZTEQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.83
Rot. Bonds4

About 2-benzylpropane-1,3-diol

2-benzylpropane-1,3-diol (PubChem CID 520241) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-benzylpropane-1,3-diol.

Molecular Properties

Compound Name2-benzylpropane-1,3-diol
PubChem CID520241
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-benzylpropane-1,3-diol
SMILESOCC(CO)Cc1ccccc1
InChIInChI=1S/C10H14O2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyLODRGECCKZZTEQ-UHFFFAOYSA-N
XLogP0.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylpropane-1,3-diol?
The IUPAC name of 2-benzylpropane-1,3-diol (CID 520241) is 2-benzylpropane-1,3-diol.
What is the SMILES notation for 2-benzylpropane-1,3-diol?
The canonical SMILES for 2-benzylpropane-1,3-diol is OCC(CO)Cc1ccccc1.
What is the InChIKey of 2-benzylpropane-1,3-diol?
The InChIKey is LODRGECCKZZTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2.
What are the key properties of 2-benzylpropane-1,3-diol?
2-benzylpropane-1,3-diol has a molecular weight of 166.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylpropane-1,3-diol is sourced from PubChem (CID 520241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).