but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C12H18O3 — CID 141255447

IUPACbut-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC=CCOC(=O)C1(C)CCC2OC2C1
InChIInChI=1S/C12H18O3/c1-3-4-7-14-11(13)12(2)6-5-9-10(8-12)15-9/h3-4,9-10H,5-8H2,1-2H3
InChIKeySSHYZZFPEUAMEL-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds3

About but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 141255447) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebut-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID141255447
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namebut-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC=CCOC(=O)C1(C)CCC2OC2C1
InChIInChI=1S/C12H18O3/c1-3-4-7-14-11(13)12(2)6-5-9-10(8-12)15-9/h3-4,9-10H,5-8H2,1-2H3
InChIKeySSHYZZFPEUAMEL-UHFFFAOYSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 141255447) is but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC=CCOC(=O)C1(C)CCC2OC2C1.
What is the InChIKey of but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is SSHYZZFPEUAMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-7-14-11(13)12(2)6-5-9-10(8-12)15-9/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 141255447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).