butyl 2-hydroxypropanoate

C7H14O3 — CID 8738

IUPACbutyl 2-hydroxypropanoate
SMILESCCCCOC(=O)C(C)O
InChIInChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
InChIKeyMRABAEUHTLLEML-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.71
Rot. Bonds4

About butyl 2-hydroxypropanoate

butyl 2-hydroxypropanoate (PubChem CID 8738) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is butyl 2-hydroxypropanoate.

Molecular Properties

Compound Namebutyl 2-hydroxypropanoate
PubChem CID8738
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Namebutyl 2-hydroxypropanoate
SMILESCCCCOC(=O)C(C)O
InChIInChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
InChIKeyMRABAEUHTLLEML-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.71
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 2-hydroxypropanoate?
The IUPAC name of butyl 2-hydroxypropanoate (CID 8738) is butyl 2-hydroxypropanoate.
What is the SMILES notation for butyl 2-hydroxypropanoate?
The canonical SMILES for butyl 2-hydroxypropanoate is CCCCOC(=O)C(C)O.
What is the InChIKey of butyl 2-hydroxypropanoate?
The InChIKey is MRABAEUHTLLEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3.
What are the key properties of butyl 2-hydroxypropanoate?
butyl 2-hydroxypropanoate has a molecular weight of 146.19 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxypropanoate is sourced from PubChem (CID 8738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).