(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate

C10H20O4 — CID 14218

IUPAC(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)COC(=O)C(C)(C)CO
InChIInChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
InChIKeySZCWBURCISJFEZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.57
Rot. Bonds5

About (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate

(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 14218) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate
PubChem CID14218
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)COC(=O)C(C)(C)CO
InChIInChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
InChIKeySZCWBURCISJFEZ-UHFFFAOYSA-N
XLogP0.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate (CID 14218) is (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate is CC(C)(CO)COC(=O)C(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is SZCWBURCISJFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate?
(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 204.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 14218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).