methyl (E)-11-cyanoundec-10-enoate

C13H21NO2 — CID 12772008

IUPACmethyl (E)-11-cyanoundec-10-enoate
SMILESCOC(=O)CCCCCCCC/C=C/C#N
InChIInChI=1S/C13H21NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h8,10H,2-7,9,11H2,1H3/b10-8+
InChIKeyRWSKIIGXUMTTSN-CSKARUKUSA-N
MW223.32 g/mol
LogP3.36
Rot. Bonds9

About methyl (E)-11-cyanoundec-10-enoate

methyl (E)-11-cyanoundec-10-enoate (PubChem CID 12772008) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl (E)-11-cyanoundec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-11-cyanoundec-10-enoate
PubChem CID12772008
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl (E)-11-cyanoundec-10-enoate
SMILESCOC(=O)CCCCCCCC/C=C/C#N
InChIInChI=1S/C13H21NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h8,10H,2-7,9,11H2,1H3/b10-8+
InChIKeyRWSKIIGXUMTTSN-CSKARUKUSA-N
XLogP3.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 10-cyanodec-9-enoate
CID 73094603
dimethyl (E)-triacont-15-enedioate
CID 10767955
dimethyl undec-2-enedioate
CID 71341268
methyl (E)-11-iodoundec-10-enoate
CID 12653836
methyl (E)-19-iodononadec-18-enoate
CID 13463205
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
dimethyl (E)-hexacos-3-enedioate
CID 118195406
bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;methyl 10-cyanodec-9-enoate;methyl dec-9-enoate;prop-2-enenitrile;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 159606237
methyl 4-cyanobut-3-enoate
CID 70503056
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317

Frequently Asked Questions

What is the IUPAC name of methyl (E)-11-cyanoundec-10-enoate?
The IUPAC name of methyl (E)-11-cyanoundec-10-enoate (CID 12772008) is methyl (E)-11-cyanoundec-10-enoate.
What is the SMILES notation for methyl (E)-11-cyanoundec-10-enoate?
The canonical SMILES for methyl (E)-11-cyanoundec-10-enoate is COC(=O)CCCCCCCC/C=C/C#N.
What is the InChIKey of methyl (E)-11-cyanoundec-10-enoate?
The InChIKey is RWSKIIGXUMTTSN-CSKARUKUSA-N. The full InChI is InChI=1S/C13H21NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h8,10H,2-7,9,11H2,1H3/b10-8+.
What are the key properties of methyl (E)-11-cyanoundec-10-enoate?
methyl (E)-11-cyanoundec-10-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-11-cyanoundec-10-enoate is sourced from PubChem (CID 12772008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).