methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C12H14O3 — CID 162731364

IUPACmethyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESC=CC1=CCC2C(C(=O)OC)=COCC12
InChIInChI=1S/C12H14O3/c1-3-8-4-5-9-10(8)6-15-7-11(9)12(13)14-2/h3-4,7,9-10H,1,5-6H2,2H3
InChIKeyJJJRFVIYMAKVGQ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.82
Rot. Bonds2

About methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162731364) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID162731364
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESC=CC1=CCC2C(C(=O)OC)=COCC12
InChIInChI=1S/C12H14O3/c1-3-8-4-5-9-10(8)6-15-7-11(9)12(13)14-2/h3-4,7,9-10H,1,5-6H2,2H3
InChIKeyJJJRFVIYMAKVGQ-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 162731364) is methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is C=CC1=CCC2C(C(=O)OC)=COCC12.
What is the InChIKey of methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is JJJRFVIYMAKVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-8-4-5-9-10(8)6-15-7-11(9)12(13)14-2/h3-4,7,9-10H,1,5-6H2,2H3.
What are the key properties of methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162731364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).