cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate

C13H20O2 — CID 68922931

IUPACcyclobutyl 3-cyclobutyl-2-methylbut-2-enoate
SMILESCC(C(=O)OC1CCC1)=C(C)C1CCC1
InChIInChI=1S/C13H20O2/c1-9(11-5-3-6-11)10(2)13(14)15-12-7-4-8-12/h11-12H,3-8H2,1-2H3
InChIKeySJWOHGJSRFEDPH-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.22
Rot. Bonds3

About cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate

cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate (PubChem CID 68922931) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namecyclobutyl 3-cyclobutyl-2-methylbut-2-enoate
PubChem CID68922931
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namecyclobutyl 3-cyclobutyl-2-methylbut-2-enoate
SMILESCC(C(=O)OC1CCC1)=C(C)C1CCC1
InChIInChI=1S/C13H20O2/c1-9(11-5-3-6-11)10(2)13(14)15-12-7-4-8-12/h11-12H,3-8H2,1-2H3
InChIKeySJWOHGJSRFEDPH-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate?
The IUPAC name of cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate (CID 68922931) is cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate.
What is the SMILES notation for cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate?
The canonical SMILES for cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate is CC(C(=O)OC1CCC1)=C(C)C1CCC1.
What is the InChIKey of cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate?
The InChIKey is SJWOHGJSRFEDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(11-5-3-6-11)10(2)13(14)15-12-7-4-8-12/h11-12H,3-8H2,1-2H3.
What are the key properties of cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate?
cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate is sourced from PubChem (CID 68922931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).