4-hydroxybutan-2-yl 2,2-dimethylpropanoate

C9H18O3 — CID 15128954

IUPAC4-hydroxybutan-2-yl 2,2-dimethylpropanoate
SMILESCC(CCO)OC(=O)C(C)(C)C
InChIInChI=1S/C9H18O3/c1-7(5-6-10)12-8(11)9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyZOAHNHAPDNVFRM-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds3

About 4-hydroxybutan-2-yl 2,2-dimethylpropanoate

4-hydroxybutan-2-yl 2,2-dimethylpropanoate (PubChem CID 15128954) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-hydroxybutan-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-hydroxybutan-2-yl 2,2-dimethylpropanoate
PubChem CID15128954
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-hydroxybutan-2-yl 2,2-dimethylpropanoate
SMILESCC(CCO)OC(=O)C(C)(C)C
InChIInChI=1S/C9H18O3/c1-7(5-6-10)12-8(11)9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyZOAHNHAPDNVFRM-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 4-hydroxybutan-2-yl 2,2-dimethylpropanoate?
The IUPAC name of 4-hydroxybutan-2-yl 2,2-dimethylpropanoate (CID 15128954) is 4-hydroxybutan-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-hydroxybutan-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for 4-hydroxybutan-2-yl 2,2-dimethylpropanoate is CC(CCO)OC(=O)C(C)(C)C.
What is the InChIKey of 4-hydroxybutan-2-yl 2,2-dimethylpropanoate?
The InChIKey is ZOAHNHAPDNVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(5-6-10)12-8(11)9(2,3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of 4-hydroxybutan-2-yl 2,2-dimethylpropanoate?
4-hydroxybutan-2-yl 2,2-dimethylpropanoate 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 4-hydroxybutan-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 15128954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).