2,2-dimethylpropyl 3-hydroxybutanoate

C9H18O3 — CID 10559146

IUPAC2,2-dimethylpropyl 3-hydroxybutanoate
SMILESCC(O)CC(=O)OCC(C)(C)C
InChIInChI=1S/C9H18O3/c1-7(10)5-8(11)12-6-9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyZVRWXKCBOLAVEB-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds3

About 2,2-dimethylpropyl 3-hydroxybutanoate

2,2-dimethylpropyl 3-hydroxybutanoate (PubChem CID 10559146) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-hydroxybutanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-hydroxybutanoate
PubChem CID10559146
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2,2-dimethylpropyl 3-hydroxybutanoate
SMILESCC(O)CC(=O)OCC(C)(C)C
InChIInChI=1S/C9H18O3/c1-7(10)5-8(11)12-6-9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyZVRWXKCBOLAVEB-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-hydroxybutanoate?
The IUPAC name of 2,2-dimethylpropyl 3-hydroxybutanoate (CID 10559146) is 2,2-dimethylpropyl 3-hydroxybutanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-hydroxybutanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-hydroxybutanoate is CC(O)CC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 3-hydroxybutanoate?
The InChIKey is ZVRWXKCBOLAVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(10)5-8(11)12-6-9(2,3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 3-hydroxybutanoate?
2,2-dimethylpropyl 3-hydroxybutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-hydroxybutanoate is sourced from PubChem (CID 10559146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).