butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C21H32O7 — CID 118898604

IUPACbutyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.CCCCOC(=O)C1=CCC1
InChIInChI=1S/C9H14O2.C7H10O3.C5H8O2/c1-2-3-7-11-9(10)8-5-4-6-8;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h5H,2-4,6-7H2,1H3;6H,1,3-4H2,2H3;1H2,2-3H3
InChIKeySOWYORVSKZESMD-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.29
Rot. Bonds8

About butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 118898604) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID118898604
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Namebutyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.CCCCOC(=O)C1=CCC1
InChIInChI=1S/C9H14O2.C7H10O3.C5H8O2/c1-2-3-7-11-9(10)8-5-4-6-8;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h5H,2-4,6-7H2,1H3;6H,1,3-4H2,2H3;1H2,2-3H3
InChIKeySOWYORVSKZESMD-UHFFFAOYSA-N
XLogP3.29
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate
CID 87636104
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
2-methylidenehexanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87254151

Frequently Asked Questions

What is the IUPAC name of butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 118898604) is butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.CCCCOC(=O)C1=CCC1.
What is the InChIKey of butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is SOWYORVSKZESMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C7H10O3.C5H8O2/c1-2-3-7-11-9(10)8-5-4-6-8;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h5H,2-4,6-7H2,1H3;6H,1,3-4H2,2H3;1H2,2-3H3.
What are the key properties of butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 396.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118898604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).