butyl 3-hydroxy-2-methylbutanoate

C9H18O3 — CID 14360078

IUPACbutyl 3-hydroxy-2-methylbutanoate
SMILESCCCCOC(=O)C(C)C(C)O
InChIInChI=1S/C9H18O3/c1-4-5-6-12-9(11)7(2)8(3)10/h7-8,10H,4-6H2,1-3H3
InChIKeyLBEZBFLTUMLBMM-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds5

About butyl 3-hydroxy-2-methylbutanoate

butyl 3-hydroxy-2-methylbutanoate (PubChem CID 14360078) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is butyl 3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namebutyl 3-hydroxy-2-methylbutanoate
PubChem CID14360078
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namebutyl 3-hydroxy-2-methylbutanoate
SMILESCCCCOC(=O)C(C)C(C)O
InChIInChI=1S/C9H18O3/c1-4-5-6-12-9(11)7(2)8(3)10/h7-8,10H,4-6H2,1-3H3
InChIKeyLBEZBFLTUMLBMM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-2-methylbutanoate?
The IUPAC name of butyl 3-hydroxy-2-methylbutanoate (CID 14360078) is butyl 3-hydroxy-2-methylbutanoate.
What is the SMILES notation for butyl 3-hydroxy-2-methylbutanoate?
The canonical SMILES for butyl 3-hydroxy-2-methylbutanoate is CCCCOC(=O)C(C)C(C)O.
What is the InChIKey of butyl 3-hydroxy-2-methylbutanoate?
The InChIKey is LBEZBFLTUMLBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-6-12-9(11)7(2)8(3)10/h7-8,10H,4-6H2,1-3H3.
What are the key properties of butyl 3-hydroxy-2-methylbutanoate?
butyl 3-hydroxy-2-methylbutanoate 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 butyl 3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 14360078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).