tert-butyl 2-(1-hydroxyethyl)but-3-enoate

C10H18O3 — CID 23372206

IUPACtert-butyl 2-(1-hydroxyethyl)but-3-enoate
SMILESC=CC(C(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C10H18O3/c1-6-8(7(2)11)9(12)13-10(3,4)5/h6-8,11H,1H2,2-5H3
InChIKeyMNZZBBYNZDMZAP-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl 2-(1-hydroxyethyl)but-3-enoate

tert-butyl 2-(1-hydroxyethyl)but-3-enoate (PubChem CID 23372206) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxyethyl)but-3-enoate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxyethyl)but-3-enoate
PubChem CID23372206
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nametert-butyl 2-(1-hydroxyethyl)but-3-enoate
SMILESC=CC(C(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C10H18O3/c1-6-8(7(2)11)9(12)13-10(3,4)5/h6-8,11H,1H2,2-5H3
InChIKeyMNZZBBYNZDMZAP-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxyethyl)but-3-enoate?
The IUPAC name of tert-butyl 2-(1-hydroxyethyl)but-3-enoate (CID 23372206) is tert-butyl 2-(1-hydroxyethyl)but-3-enoate.
What is the SMILES notation for tert-butyl 2-(1-hydroxyethyl)but-3-enoate?
The canonical SMILES for tert-butyl 2-(1-hydroxyethyl)but-3-enoate is C=CC(C(=O)OC(C)(C)C)C(C)O.
What is the InChIKey of tert-butyl 2-(1-hydroxyethyl)but-3-enoate?
The InChIKey is MNZZBBYNZDMZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-8(7(2)11)9(12)13-10(3,4)5/h6-8,11H,1H2,2-5H3.
What are the key properties of tert-butyl 2-(1-hydroxyethyl)but-3-enoate?
tert-butyl 2-(1-hydroxyethyl)but-3-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxyethyl)but-3-enoate is sourced from PubChem (CID 23372206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).