2-hydroxyethyl 2,3-dimethylbut-2-enoate

C8H14O3 — CID 22712971

IUPAC2-hydroxyethyl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCCO
InChIInChI=1S/C8H14O3/c1-6(2)7(3)8(10)11-5-4-9/h9H,4-5H2,1-3H3
InChIKeyAOIDYWIUVADOPM-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds3

About 2-hydroxyethyl 2,3-dimethylbut-2-enoate

2-hydroxyethyl 2,3-dimethylbut-2-enoate (PubChem CID 22712971) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-hydroxyethyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,3-dimethylbut-2-enoate
PubChem CID22712971
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-hydroxyethyl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCCO
InChIInChI=1S/C8H14O3/c1-6(2)7(3)8(10)11-5-4-9/h9H,4-5H2,1-3H3
InChIKeyAOIDYWIUVADOPM-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 2,3-dimethylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,3-dimethylbut-2-enoate?
The IUPAC name of 2-hydroxyethyl 2,3-dimethylbut-2-enoate (CID 22712971) is 2-hydroxyethyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2,3-dimethylbut-2-enoate?
The InChIKey is AOIDYWIUVADOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)7(3)8(10)11-5-4-9/h9H,4-5H2,1-3H3.
What are the key properties of 2-hydroxyethyl 2,3-dimethylbut-2-enoate?
2-hydroxyethyl 2,3-dimethylbut-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 22712971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).