cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C14H18O3 — CID 141282033

IUPACcyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESO=C(OCC1=CCCCC1)C1=CC2OC2CC1
InChIInChI=1S/C14H18O3/c15-14(11-6-7-12-13(8-11)17-12)16-9-10-4-2-1-3-5-10/h4,8,12-13H,1-3,5-7,9H2
InChIKeyZTNHIJWURFVHCN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.52
Rot. Bonds3

About cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 141282033) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namecyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID141282033
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namecyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESO=C(OCC1=CCCCC1)C1=CC2OC2CC1
InChIInChI=1S/C14H18O3/c15-14(11-6-7-12-13(8-11)17-12)16-9-10-4-2-1-3-5-10/h4,8,12-13H,1-3,5-7,9H2
InChIKeyZTNHIJWURFVHCN-UHFFFAOYSA-N
XLogP2.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.52
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 cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 141282033) is cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is O=C(OCC1=CCCCC1)C1=CC2OC2CC1.
What is the InChIKey of cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is ZTNHIJWURFVHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c15-14(11-6-7-12-13(8-11)17-12)16-9-10-4-2-1-3-5-10/h4,8,12-13H,1-3,5-7,9H2.
What are the key properties of cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 141282033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).