ethyl 2-ethyl-2-(hydroxymethyl)butanoate

C9H18O3 — CID 15881481

IUPACethyl 2-ethyl-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CC)(CC)CO
InChIInChI=1S/C9H18O3/c1-4-9(5-2,7-10)8(11)12-6-3/h10H,4-7H2,1-3H3
InChIKeyQXHUZDYHNVLCHF-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds5

About ethyl 2-ethyl-2-(hydroxymethyl)butanoate

ethyl 2-ethyl-2-(hydroxymethyl)butanoate (PubChem CID 15881481) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(hydroxymethyl)butanoate
PubChem CID15881481
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl 2-ethyl-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CC)(CC)CO
InChIInChI=1S/C9H18O3/c1-4-9(5-2,7-10)8(11)12-6-3/h10H,4-7H2,1-3H3
InChIKeyQXHUZDYHNVLCHF-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 ethyl 2-ethyl-2-(hydroxymethyl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(hydroxymethyl)butanoate (CID 15881481) is ethyl 2-ethyl-2-(hydroxymethyl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(hydroxymethyl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(hydroxymethyl)butanoate is CCOC(=O)C(CC)(CC)CO.
What is the InChIKey of ethyl 2-ethyl-2-(hydroxymethyl)butanoate?
The InChIKey is QXHUZDYHNVLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-9(5-2,7-10)8(11)12-6-3/h10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-ethyl-2-(hydroxymethyl)butanoate?
ethyl 2-ethyl-2-(hydroxymethyl)butanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 15881481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).