methyl 2-(2-hydroxyethyl)but-3-ynoate

C7H10O3 — CID 174599640

IUPACmethyl 2-(2-hydroxyethyl)but-3-ynoate
SMILESC#CC(CCO)C(=O)OC
InChIInChI=1S/C7H10O3/c1-3-6(4-5-8)7(9)10-2/h1,6,8H,4-5H2,2H3
InChIKeyUMHKNKZHTJBQNL-UHFFFAOYSA-N
MW142.15 g/mol
LogP-0.21
Rot. Bonds3

About methyl 2-(2-hydroxyethyl)but-3-ynoate

methyl 2-(2-hydroxyethyl)but-3-ynoate (PubChem CID 174599640) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl 2-(2-hydroxyethyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxyethyl)but-3-ynoate
PubChem CID174599640
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl 2-(2-hydroxyethyl)but-3-ynoate
SMILESC#CC(CCO)C(=O)OC
InChIInChI=1S/C7H10O3/c1-3-6(4-5-8)7(9)10-2/h1,6,8H,4-5H2,2H3
InChIKeyUMHKNKZHTJBQNL-UHFFFAOYSA-N
XLogP-0.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxyethyl)but-3-ynoate?
The IUPAC name of methyl 2-(2-hydroxyethyl)but-3-ynoate (CID 174599640) is methyl 2-(2-hydroxyethyl)but-3-ynoate.
What is the SMILES notation for methyl 2-(2-hydroxyethyl)but-3-ynoate?
The canonical SMILES for methyl 2-(2-hydroxyethyl)but-3-ynoate is C#CC(CCO)C(=O)OC.
What is the InChIKey of methyl 2-(2-hydroxyethyl)but-3-ynoate?
The InChIKey is UMHKNKZHTJBQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-6(4-5-8)7(9)10-2/h1,6,8H,4-5H2,2H3.
What are the key properties of methyl 2-(2-hydroxyethyl)but-3-ynoate?
methyl 2-(2-hydroxyethyl)but-3-ynoate has a molecular weight of 142.15 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxyethyl)but-3-ynoate is sourced from PubChem (CID 174599640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).