oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate

C13H18O3 — CID 67039338

IUPACoxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCC1CC2(C(=O)OC3CCCO3)C=CC1C2
InChIInChI=1S/C13H18O3/c1-9-7-13(5-4-10(9)8-13)12(14)16-11-3-2-6-15-11/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyCYNPVMPHIFOMAL-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds2

About oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate

oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 67039338) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Nameoxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID67039338
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameoxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCC1CC2(C(=O)OC3CCCO3)C=CC1C2
InChIInChI=1S/C13H18O3/c1-9-7-13(5-4-10(9)8-13)12(14)16-11-3-2-6-15-11/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyCYNPVMPHIFOMAL-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 22723774
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(2,6-dimethylcyclohexyl) oxan-2-yl carbonate
CID 173476655
oxan-2-yl 2-methylbut-2-enoate
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CID 20698004
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate
CID 58611863
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
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2-methylpropyl oxolan-2-yl carbonate
CID 118596444

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 67039338) is oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate is CC1CC2(C(=O)OC3CCCO3)C=CC1C2.
What is the InChIKey of oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is CYNPVMPHIFOMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-7-13(5-4-10(9)8-13)12(14)16-11-3-2-6-15-11/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 67039338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).