(3-hydroxy-2,2-dimethylpropyl) methyl carbonate

C7H14O4 — CID 18991114

IUPAC(3-hydroxy-2,2-dimethylpropyl) methyl carbonate
SMILESCOC(=O)OCC(C)(C)CO
InChIInChI=1S/C7H14O4/c1-7(2,4-8)5-11-6(9)10-3/h8H,4-5H2,1-3H3
InChIKeyNWDAFZLLHIGMLY-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.79
Rot. Bonds3

About (3-hydroxy-2,2-dimethylpropyl) methyl carbonate

(3-hydroxy-2,2-dimethylpropyl) methyl carbonate (PubChem CID 18991114) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) methyl carbonate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) methyl carbonate
PubChem CID18991114
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) methyl carbonate
SMILESCOC(=O)OCC(C)(C)CO
InChIInChI=1S/C7H14O4/c1-7(2,4-8)5-11-6(9)10-3/h8H,4-5H2,1-3H3
InChIKeyNWDAFZLLHIGMLY-UHFFFAOYSA-N
XLogP0.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) methyl carbonate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) methyl carbonate (CID 18991114) is (3-hydroxy-2,2-dimethylpropyl) methyl carbonate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) methyl carbonate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) methyl carbonate is COC(=O)OCC(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) methyl carbonate?
The InChIKey is NWDAFZLLHIGMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-7(2,4-8)5-11-6(9)10-3/h8H,4-5H2,1-3H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) methyl carbonate?
(3-hydroxy-2,2-dimethylpropyl) methyl carbonate has a molecular weight of 162.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) methyl carbonate is sourced from PubChem (CID 18991114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).