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

C14H20O3 — CID 134993780

IUPACmethyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
SMILESCCO[C@]12C=C[C@H](CCCC1)C(C(=O)OC)=C2
InChIInChI=1S/C14H20O3/c1-3-17-14-8-5-4-6-11(7-9-14)12(10-14)13(15)16-2/h7,9-11H,3-6,8H2,1-2H3/t11-,14-/m0/s1
InChIKeyNWSVIIAAMPMXLN-FZMZJTMJSA-N
MW236.31 g/mol
LogP2.62
Rot. Bonds3

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

methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate (PubChem CID 134993780) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
PubChem CID134993780
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
SMILESCCO[C@]12C=C[C@H](CCCC1)C(C(=O)OC)=C2
InChIInChI=1S/C14H20O3/c1-3-17-14-8-5-4-6-11(7-9-14)12(10-14)13(15)16-2/h7,9-11H,3-6,8H2,1-2H3/t11-,14-/m0/s1
InChIKeyNWSVIIAAMPMXLN-FZMZJTMJSA-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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Related Compounds

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CID 129405712
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CID 14611182
methyl (1R,6R)-6-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
CID 134993388
dimethyl (1R,8aR)-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
CID 14611185
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
CID 102276542
1-cyclopentyl-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea
CID 103793592
2-cyclobutyl-1-(1-ethoxycycloheptyl)ethanone
CID 116750829
dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 98556602
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
(1-ethoxycyclohexyl)-(3-ethylphenyl)methanone
CID 116748270
1-ethoxy-N-(4-methoxyphenyl)cyclopentane-1-carboxamide
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1-ethoxy-N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]cyclopentane-1-carboxamide
CID 124732651

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The IUPAC name of methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate (CID 134993780) is methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate.
What is the SMILES notation for methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The canonical SMILES for methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate is CCO[C@]12C=C[C@H](CCCC1)C(C(=O)OC)=C2.
What is the InChIKey of methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The InChIKey is NWSVIIAAMPMXLN-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-17-14-8-5-4-6-11(7-9-14)12(10-14)13(15)16-2/h7,9-11H,3-6,8H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
methyl (1S,6S)-1-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 (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate is sourced from PubChem (CID 134993780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).