2-ethylhexyl 2-methylbut-2-enoate

C13H24O2 — CID 57009439

IUPAC2-ethylhexyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C13H24O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3
InChIKeyYPTSTQRAVNJEBS-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About 2-ethylhexyl 2-methylbut-2-enoate

2-ethylhexyl 2-methylbut-2-enoate (PubChem CID 57009439) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-ethylhexyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-methylbut-2-enoate
PubChem CID57009439
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-ethylhexyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C13H24O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3
InChIKeyYPTSTQRAVNJEBS-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 2-methylbut-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-ethylhexyl 2-methylbut-2-enoate?
The IUPAC name of 2-ethylhexyl 2-methylbut-2-enoate (CID 57009439) is 2-ethylhexyl 2-methylbut-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-methylbut-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-methylbut-2-enoate?
The InChIKey is YPTSTQRAVNJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3.
What are the key properties of 2-ethylhexyl 2-methylbut-2-enoate?
2-ethylhexyl 2-methylbut-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-methylbut-2-enoate is sourced from PubChem (CID 57009439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).