methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate

C13H20O3 — CID 102289879

IUPACmethyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H](C)C/C=C/C[C@@H]1C
InChIInChI=1S/C13H20O3/c1-9-6-4-5-7-10(2)12(11(14)8-9)13(15)16-3/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+/t9-,10+,12?/m1/s1
InChIKeyBTGKSLKETCFNSJ-ZRGVNQSXSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds1

About methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate

methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate (PubChem CID 102289879) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate
PubChem CID102289879
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H](C)C/C=C/C[C@@H]1C
InChIInChI=1S/C13H20O3/c1-9-6-4-5-7-10(2)12(11(14)8-9)13(15)16-3/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+/t9-,10+,12?/m1/s1
InChIKeyBTGKSLKETCFNSJ-ZRGVNQSXSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate?
The IUPAC name of methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate (CID 102289879) is methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate.
What is the SMILES notation for methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate?
The canonical SMILES for methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate is COC(=O)C1C(=O)C[C@H](C)C/C=C/C[C@@H]1C.
What is the InChIKey of methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate?
The InChIKey is BTGKSLKETCFNSJ-ZRGVNQSXSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-6-4-5-7-10(2)12(11(14)8-9)13(15)16-3/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+/t9-,10+,12?/m1/s1.
What are the key properties of methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate?
methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate is sourced from PubChem (CID 102289879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).