ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate

C11H17NO2 — CID 2053746

IUPACethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/C)CC(C)C
InChIInChI=1S/C11H17NO2/c1-5-14-11(13)10(7-12)9(4)6-8(2)3/h8H,5-6H2,1-4H3/b10-9-
InChIKeyNHEROOPJNHZIMY-KTKRTIGZSA-N
MW195.26 g/mol
LogP2.44
Rot. Bonds4

About ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate

ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate (PubChem CID 2053746) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate
PubChem CID2053746
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/C)CC(C)C
InChIInChI=1S/C11H17NO2/c1-5-14-11(13)10(7-12)9(4)6-8(2)3/h8H,5-6H2,1-4H3/b10-9-
InChIKeyNHEROOPJNHZIMY-KTKRTIGZSA-N
XLogP2.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate (CID 2053746) is ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate is CCOC(=O)/C(C#N)=C(/C)CC(C)C.
What is the InChIKey of ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate?
The InChIKey is NHEROOPJNHZIMY-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-14-11(13)10(7-12)9(4)6-8(2)3/h8H,5-6H2,1-4H3/b10-9-.
What are the key properties of ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate?
ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate is sourced from PubChem (CID 2053746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).