methyl 10-cyanodec-9-enoate

C12H19NO2 — CID 73094603

IUPACmethyl 10-cyanodec-9-enoate
SMILESCOC(=O)CCCCCCCC=CC#N
InChIInChI=1S/C12H19NO2/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h7,9H,2-6,8,10H2,1H3
InChIKeyDXIILQJKEIHJIN-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.97
Rot. Bonds8

About methyl 10-cyanodec-9-enoate

methyl 10-cyanodec-9-enoate (PubChem CID 73094603) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 10-cyanodec-9-enoate.

Molecular Properties

Compound Namemethyl 10-cyanodec-9-enoate
PubChem CID73094603
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 10-cyanodec-9-enoate
SMILESCOC(=O)CCCCCCCC=CC#N
InChIInChI=1S/C12H19NO2/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h7,9H,2-6,8,10H2,1H3
InChIKeyDXIILQJKEIHJIN-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of methyl 10-cyanodec-9-enoate?
The IUPAC name of methyl 10-cyanodec-9-enoate (CID 73094603) is methyl 10-cyanodec-9-enoate.
What is the SMILES notation for methyl 10-cyanodec-9-enoate?
The canonical SMILES for methyl 10-cyanodec-9-enoate is COC(=O)CCCCCCCC=CC#N.
What is the InChIKey of methyl 10-cyanodec-9-enoate?
The InChIKey is DXIILQJKEIHJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h7,9H,2-6,8,10H2,1H3.
What are the key properties of methyl 10-cyanodec-9-enoate?
methyl 10-cyanodec-9-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-cyanodec-9-enoate is sourced from PubChem (CID 73094603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).