dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate

C15H22O5 — CID 134922550

IUPACdimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1/C=C/CCCCCC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C15H22O5/c1-19-14(17)12-9-7-5-3-4-6-8-11(16)10-13(12)15(18)20-2/h7,9,12-13H,3-6,8,10H2,1-2H3/b9-7+/t12-,13-/m0/s1
InChIKeyQMIXMKFKTXMWON-VOWYIILJSA-N
MW282.34 g/mol
LogP2.04
Rot. Bonds2

About dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate

dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate (PubChem CID 134922550) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
PubChem CID134922550
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namedimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1/C=C/CCCCCC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C15H22O5/c1-19-14(17)12-9-7-5-3-4-6-8-11(16)10-13(12)15(18)20-2/h7,9,12-13H,3-6,8,10H2,1-2H3/b9-7+/t12-,13-/m0/s1
InChIKeyQMIXMKFKTXMWON-VOWYIILJSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate (CID 134922550) is dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate is COC(=O)[C@H]1/C=C/CCCCCC(=O)C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate?
The InChIKey is QMIXMKFKTXMWON-VOWYIILJSA-N. The full InChI is InChI=1S/C15H22O5/c1-19-14(17)12-9-7-5-3-4-6-8-11(16)10-13(12)15(18)20-2/h7,9,12-13H,3-6,8,10H2,1-2H3/b9-7+/t12-,13-/m0/s1.
What are the key properties of dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate?
dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 134922550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).