methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate

C14H22O3 — CID 134859076

IUPACmethyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate
SMILESC=C[C@@H]1CCCCCCC[C@H]1C(=O)C(=O)OC
InChIInChI=1S/C14H22O3/c1-3-11-9-7-5-4-6-8-10-12(11)13(15)14(16)17-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1
InChIKeyHALXYNRPXDHEEB-VXGBXAGGSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds3

About methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate

methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate (PubChem CID 134859076) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate
PubChem CID134859076
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate
SMILESC=C[C@@H]1CCCCCCC[C@H]1C(=O)C(=O)OC
InChIInChI=1S/C14H22O3/c1-3-11-9-7-5-4-6-8-10-12(11)13(15)14(16)17-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1
InChIKeyHALXYNRPXDHEEB-VXGBXAGGSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate?
The IUPAC name of methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate (CID 134859076) is methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate is C=C[C@@H]1CCCCCCC[C@H]1C(=O)C(=O)OC.
What is the InChIKey of methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate?
The InChIKey is HALXYNRPXDHEEB-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-11-9-7-5-4-6-8-10-12(11)13(15)14(16)17-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1.
What are the key properties of methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate?
methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate is sourced from PubChem (CID 134859076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).