methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate

C14H22O3 — CID 134859095

IUPACmethyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate
SMILESCOC(=O)/C1=C\CCCCCCC/C=C/CO1
InChIInChI=1S/C14H22O3/c1-16-14(15)13-11-9-7-5-3-2-4-6-8-10-12-17-13/h8,10-11H,2-7,9,12H2,1H3/b10-8+,13-11+
InChIKeyJQLUJVSCCWNQCG-HATNNVTISA-N
MW238.33 g/mol
LogP3.36
Rot. Bonds1

About methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate

methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate (PubChem CID 134859095) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate
PubChem CID134859095
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate
SMILESCOC(=O)/C1=C\CCCCCCC/C=C/CO1
InChIInChI=1S/C14H22O3/c1-16-14(15)13-11-9-7-5-3-2-4-6-8-10-12-17-13/h8,10-11H,2-7,9,12H2,1H3/b10-8+,13-11+
InChIKeyJQLUJVSCCWNQCG-HATNNVTISA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.36
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 (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate?
The IUPAC name of methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate (CID 134859095) is methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate.
What is the SMILES notation for methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate?
The canonical SMILES for methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate is COC(=O)/C1=C\CCCCCCC/C=C/CO1.
What is the InChIKey of methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate?
The InChIKey is JQLUJVSCCWNQCG-HATNNVTISA-N. The full InChI is InChI=1S/C14H22O3/c1-16-14(15)13-11-9-7-5-3-2-4-6-8-10-12-17-13/h8,10-11H,2-7,9,12H2,1H3/b10-8+,13-11+.
What are the key properties of methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate?
methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,11E)-1-oxacyclotrideca-2,11-diene-2-carboxylate is sourced from PubChem (CID 134859095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).