methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate

C14H20O3 — CID 134983523

IUPACmethyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
SMILESCCO[C@]12C=C[C@H](C=C1C(=O)OC)CCCC2
InChIInChI=1S/C14H20O3/c1-3-17-14-8-5-4-6-11(7-9-14)10-12(14)13(15)16-2/h7,9-11H,3-6,8H2,1-2H3/t11-,14-/m1/s1
InChIKeySWFKTTPHCKYOMT-BXUZGUMPSA-N
MW236.31 g/mol
LogP2.62
Rot. Bonds3

About methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate

methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate (PubChem CID 134983523) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
PubChem CID134983523
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
SMILESCCO[C@]12C=C[C@H](C=C1C(=O)OC)CCCC2
InChIInChI=1S/C14H20O3/c1-3-17-14-8-5-4-6-11(7-9-14)10-12(14)13(15)16-2/h7,9-11H,3-6,8H2,1-2H3/t11-,14-/m1/s1
InChIKeySWFKTTPHCKYOMT-BXUZGUMPSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The IUPAC name of methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate (CID 134983523) is methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate.
What is the SMILES notation for methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The canonical SMILES for methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate is CCO[C@]12C=C[C@H](C=C1C(=O)OC)CCCC2.
What is the InChIKey of methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The InChIKey is SWFKTTPHCKYOMT-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-17-14-8-5-4-6-11(7-9-14)10-12(14)13(15)16-2/h7,9-11H,3-6,8H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-6-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate is sourced from PubChem (CID 134983523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).