2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C19H32O5 — CID 86747971

IUPAC2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCC1CO1
InChIInChI=1S/C12H22O2.C7H10O3/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-5(2)7(8)10-4-6-3-9-6/h11H,3,5-9H2,1-2,4H3;6H,1,3-4H2,2H3
InChIKeyZCZJQKZADIGSGB-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.83
Rot. Bonds10

About 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 86747971) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID86747971
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCC1CO1
InChIInChI=1S/C12H22O2.C7H10O3/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-5(2)7(8)10-4-6-3-9-6/h11H,3,5-9H2,1-2,4H3;6H,1,3-4H2,2H3
InChIKeyZCZJQKZADIGSGB-UHFFFAOYSA-N
XLogP3.83
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-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-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 86747971) is 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCC1CO1.
What is the InChIKey of 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is ZCZJQKZADIGSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C7H10O3/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-5(2)7(8)10-4-6-3-9-6/h11H,3,5-9H2,1-2,4H3;6H,1,3-4H2,2H3.
What are the key properties of 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 340.46 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 86747971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).