methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate

C13H21NO2 — CID 134369183

IUPACmethyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
SMILESCOC(=O)C(C#N)=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H21NO2/c1-12(2,3)10(13(4,5)6)9(8-14)11(15)16-7/h1-7H3
InChIKeyIDGBWRPNBMPIMC-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.07
Rot. Bonds1

About methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate

methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate (PubChem CID 134369183) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
PubChem CID134369183
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
SMILESCOC(=O)C(C#N)=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H21NO2/c1-12(2,3)10(13(4,5)6)9(8-14)11(15)16-7/h1-7H3
InChIKeyIDGBWRPNBMPIMC-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.07
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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Related Compounds

Ethyl 2-cyano-3-ethylpent-2-enoate
CID 349978
Methyl (2E)-2-cyano-3-methyl-2-pentenoate
CID 100955653
(z)-2-Cyano-3,4-dimethylpent-2-enoic acid methyl ester
CID 15889792
ethyl (E)-2-cyano-3-methylhept-2-enoate
CID 102095324
Ethyl 2-cyano-3,5-dimethyl-2-hexenoate
CID 1551258
methyl (E)-2-cyano-3,5-dimethylhex-2-enoate
CID 5385607
methyl (E)-2-cyano-3-methyloct-2-enoate
CID 5385608
methyl (Z)-2-cyano-3-methylnon-2-enoate
CID 6052610
methyl (2E)-2-cyano-3,7-dimethylocta-2,6-dienoate
CID 54611757
3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile
CID 12872500
Ethyl 2-cyano-3,5-dimethylhex-2-enoate
CID 269319
ethyl (Z)-2-cyano-3,5-dimethylhex-2-enoate
CID 2053746

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate?
The IUPAC name of methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate (CID 134369183) is methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate.
What is the SMILES notation for methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate?
The canonical SMILES for methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate is COC(=O)C(C#N)=C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate?
The InChIKey is IDGBWRPNBMPIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2,3)10(13(4,5)6)9(8-14)11(15)16-7/h1-7H3.
What are the key properties of methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate?
methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 134369183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).