methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate

C9H13NO2 — CID 15889792

IUPACmethyl (Z)-2-cyano-3,4-dimethylpent-2-enoate
SMILESCOC(=O)/C(C#N)=C(/C)C(C)C
InChIInChI=1S/C9H13NO2/c1-6(2)7(3)8(5-10)9(11)12-4/h6H,1-4H3/b8-7-
InChIKeyWQJWKTYHFWZIML-FPLPWBNLSA-N
MW167.21 g/mol
LogP1.66
Rot. Bonds2

About methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate

methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate (PubChem CID 15889792) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3,4-dimethylpent-2-enoate
PubChem CID15889792
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (Z)-2-cyano-3,4-dimethylpent-2-enoate
SMILESCOC(=O)/C(C#N)=C(/C)C(C)C
InChIInChI=1S/C9H13NO2/c1-6(2)7(3)8(5-10)9(11)12-4/h6H,1-4H3/b8-7-
InChIKeyWQJWKTYHFWZIML-FPLPWBNLSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.66
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 methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate (CID 15889792) is methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate is COC(=O)/C(C#N)=C(/C)C(C)C.
What is the InChIKey of methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate?
The InChIKey is WQJWKTYHFWZIML-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(2)7(3)8(5-10)9(11)12-4/h6H,1-4H3/b8-7-.
What are the key properties of methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate?
methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 15889792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).