2-ethyl-2-propoxybutanoic acid

C9H18O3 — CID 78969492

IUPAC2-ethyl-2-propoxybutanoic acid
SMILESCCCOC(CC)(CC)C(=O)O
InChIInChI=1S/C9H18O3/c1-4-7-12-9(5-2,6-3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyHJTMDBDYJKAAIN-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.06
Rot. Bonds6

About 2-ethyl-2-propoxybutanoic acid

2-ethyl-2-propoxybutanoic acid (PubChem CID 78969492) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-ethyl-2-propoxybutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-propoxybutanoic acid
PubChem CID78969492
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-ethyl-2-propoxybutanoic acid
SMILESCCCOC(CC)(CC)C(=O)O
InChIInChI=1S/C9H18O3/c1-4-7-12-9(5-2,6-3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyHJTMDBDYJKAAIN-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-hydroxy-2-methylbutyrate
CID 101536
Ethyl 2-hydroxy-3-methylvalerate
CID 13026600
R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl
CID 22922043
Butyl 2-hydroxy-2-methylpropanoate
CID 221485
2-Methoxy-2-methylbutanoic acid
CID 10701863
tert-Butyl (R)-2-hydroxybutyrate
CID 16212853
Ethyl 2-ethyl-2-hydroxybutanoate
CID 296283
3-Methyl-2-(2-methylpropoxy)butanoic acid
CID 13500360
2-(3-Methylbutoxy)propanoic acid
CID 24697559
2-(Tert-butoxy)-3,3-dimethylbutanoic acid
CID 59170384
2-(Acetyloxy)-2-ethylbutanoic acid
CID 86250260
Stagonosporic acid A
CID 170990525

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-propoxybutanoic acid?
The IUPAC name of 2-ethyl-2-propoxybutanoic acid (CID 78969492) is 2-ethyl-2-propoxybutanoic acid.
What is the SMILES notation for 2-ethyl-2-propoxybutanoic acid?
The canonical SMILES for 2-ethyl-2-propoxybutanoic acid is CCCOC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-propoxybutanoic acid?
The InChIKey is HJTMDBDYJKAAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-7-12-9(5-2,6-3)8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-ethyl-2-propoxybutanoic acid?
2-ethyl-2-propoxybutanoic acid has a molecular weight of 174.24 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-propoxybutanoic acid is sourced from PubChem (CID 78969492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).