methyl (Z)-2-cyano-3-methylnon-2-enoate

C12H19NO2 — CID 6052610

IUPACmethyl (Z)-2-cyano-3-methylnon-2-enoate
SMILESCCCCCC/C(C)=C(/C#N)C(=O)OC
InChIInChI=1S/C12H19NO2/c1-4-5-6-7-8-10(2)11(9-13)12(14)15-3/h4-8H2,1-3H3/b11-10-
InChIKeyLIMZGYILLAMSAD-KHPPLWFESA-N
MW209.29 g/mol
LogP2.97
Rot. Bonds6

About methyl (Z)-2-cyano-3-methylnon-2-enoate

methyl (Z)-2-cyano-3-methylnon-2-enoate (PubChem CID 6052610) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-methylnon-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-methylnon-2-enoate
PubChem CID6052610
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl (Z)-2-cyano-3-methylnon-2-enoate
SMILESCCCCCC/C(C)=C(/C#N)C(=O)OC
InChIInChI=1S/C12H19NO2/c1-4-5-6-7-8-10(2)11(9-13)12(14)15-3/h4-8H2,1-3H3/b11-10-
InChIKeyLIMZGYILLAMSAD-KHPPLWFESA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl cyanocyclohexylideneacetate
CID 81256
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CID 223257
Ethyl 2-cyano-3-ethylpent-2-enoate
CID 349978
Methyl cyano(cyclopentylidene)acetate
CID 348764
Ethyl cyanocycloheptylideneacetate
CID 81896
1-Cyclohexaneacrylic acid, alpha-cyano-beta-ethyl-, ethyl ester
CID 3056575
Ethyl 2-cyano-3-methyl-2-nonenoate
CID 1811610
Ethyl 2-cyano-3-methylhex-2-enoate
CID 3034647
Ethyl 2-cyano-3-propylhex-2-enoate
CID 2058456
Methyl (2E)-2-cyano-3-methyl-2-pentenoate
CID 100955653
Ethyl 2-cyano-2-(3-methylcyclohex-3-en-1-ylidene)acetate
CID 278343
ethyl (Z)-2-cyano-3-methyloct-2-enoate
CID 1551405

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-methylnon-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-methylnon-2-enoate (CID 6052610) is methyl (Z)-2-cyano-3-methylnon-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-methylnon-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-methylnon-2-enoate is CCCCCC/C(C)=C(/C#N)C(=O)OC.
What is the InChIKey of methyl (Z)-2-cyano-3-methylnon-2-enoate?
The InChIKey is LIMZGYILLAMSAD-KHPPLWFESA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-5-6-7-8-10(2)11(9-13)12(14)15-3/h4-8H2,1-3H3/b11-10-.
What are the key properties of methyl (Z)-2-cyano-3-methylnon-2-enoate?
methyl (Z)-2-cyano-3-methylnon-2-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-methylnon-2-enoate is sourced from PubChem (CID 6052610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).