butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate

C15H22O5 — CID 87854843

IUPACbutyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CO1.CCCCOC(=O)C1=CCC1
InChIInChI=1S/C9H14O2.C6H8O3/c1-2-3-7-11-9(10)8-5-4-6-8;1-2-6(7)9-4-5-3-8-5/h5H,2-4,6-7H2,1H3;2,5H,1,3-4H2
InChIKeyXYRDTJPERBNUTA-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.16
Rot. Bonds7

About butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate

butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 87854843) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Namebutyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate
PubChem CID87854843
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namebutyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CO1.CCCCOC(=O)C1=CCC1
InChIInChI=1S/C9H14O2.C6H8O3/c1-2-3-7-11-9(10)8-5-4-6-8;1-2-6(7)9-4-5-3-8-5/h5H,2-4,6-7H2,1H3;2,5H,1,3-4H2
InChIKeyXYRDTJPERBNUTA-UHFFFAOYSA-N
XLogP2.16
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate (CID 87854843) is butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate is C=CC(=O)OCC1CO1.CCCCOC(=O)C1=CCC1.
What is the InChIKey of butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is XYRDTJPERBNUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C6H8O3/c1-2-3-7-11-9(10)8-5-4-6-8;1-2-6(7)9-4-5-3-8-5/h5H,2-4,6-7H2,1H3;2,5H,1,3-4H2.
What are the key properties of butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate?
butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 282.34 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 87854843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).