benzene;2,2-dimethylpropane-1,3-diol

C11H18O2 — CID 162098096

IUPACbenzene;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.c1ccccc1
InChIInChI=1S/C6H6.C5H12O2/c1-2-4-6-5-3-1;1-5(2,3-6)4-7/h1-6H;6-7H,3-4H2,1-2H3
InChIKeyZENDLNWEHXPRPL-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.68
Rot. Bonds2

About benzene;2,2-dimethylpropane-1,3-diol

benzene;2,2-dimethylpropane-1,3-diol (PubChem CID 162098096) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is benzene;2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Namebenzene;2,2-dimethylpropane-1,3-diol
PubChem CID162098096
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namebenzene;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.c1ccccc1
InChIInChI=1S/C6H6.C5H12O2/c1-2-4-6-5-3-1;1-5(2,3-6)4-7/h1-6H;6-7H,3-4H2,1-2H3
InChIKeyZENDLNWEHXPRPL-UHFFFAOYSA-N
XLogP1.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;2,2-dimethylpropane-1,3-diol?
The IUPAC name of benzene;2,2-dimethylpropane-1,3-diol (CID 162098096) is benzene;2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for benzene;2,2-dimethylpropane-1,3-diol?
The canonical SMILES for benzene;2,2-dimethylpropane-1,3-diol is CC(C)(CO)CO.c1ccccc1.
What is the InChIKey of benzene;2,2-dimethylpropane-1,3-diol?
The InChIKey is ZENDLNWEHXPRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H12O2/c1-2-4-6-5-3-1;1-5(2,3-6)4-7/h1-6H;6-7H,3-4H2,1-2H3.
What are the key properties of benzene;2,2-dimethylpropane-1,3-diol?
benzene;2,2-dimethylpropane-1,3-diol has a molecular weight of 182.26 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 162098096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).