pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate

C11H16O3 — CID 87574178

IUPACpent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=CC(CC)OC(=O)C1CC2OC2C1
InChIInChI=1S/C11H16O3/c1-3-8(4-2)13-11(12)7-5-9-10(6-7)14-9/h3,7-10H,1,4-6H2,2H3
InChIKeyNBQSSOFVDHWDAE-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds4

About pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate

pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 87574178) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namepent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID87574178
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namepent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=CC(CC)OC(=O)C1CC2OC2C1
InChIInChI=1S/C11H16O3/c1-3-8(4-2)13-11(12)7-5-9-10(6-7)14-9/h3,7-10H,1,4-6H2,2H3
InChIKeyNBQSSOFVDHWDAE-UHFFFAOYSA-N
XLogP1.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
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 pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 87574178) is pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate is C=CC(CC)OC(=O)C1CC2OC2C1.
What is the InChIKey of pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NBQSSOFVDHWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-8(4-2)13-11(12)7-5-9-10(6-7)14-9/h3,7-10H,1,4-6H2,2H3.
What are the key properties of pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-3-yl 6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 87574178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).