methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate

C15H17NO2 — CID 101355869

IUPACmethyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C)=C(\C#N)C(C)C)cc1
InChIInChI=1S/C15H17NO2/c1-10(2)14(9-16)11(3)12-5-7-13(8-6-12)15(17)18-4/h5-8,10H,1-4H3/b14-11+
InChIKeyFYXIGCPCPAFOIG-SDNWHVSQSA-N
MW243.31 g/mol
LogP3.43
Rot. Bonds3

About methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate

methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate (PubChem CID 101355869) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate
PubChem CID101355869
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C)=C(\C#N)C(C)C)cc1
InChIInChI=1S/C15H17NO2/c1-10(2)14(9-16)11(3)12-5-7-13(8-6-12)15(17)18-4/h5-8,10H,1-4H3/b14-11+
InChIKeyFYXIGCPCPAFOIG-SDNWHVSQSA-N
XLogP3.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Di-(2-ethylhexyl) terephthalate
CID 22932
Isoamyl benzoate
CID 7193
Methyl 4-methylbenzoate
CID 7455
4-Cyanobenzoic acid
CID 12087
2-Ethylhexyl benzoate
CID 94310
Dibutyl terephthalate
CID 16066
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Methyl 4-Formylbenzoate
CID 15294
Octyl benzoate
CID 66751
Colextran
CID 230181

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate (CID 101355869) is methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate is COC(=O)c1ccc(/C(C)=C(\C#N)C(C)C)cc1.
What is the InChIKey of methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate?
The InChIKey is FYXIGCPCPAFOIG-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(2)14(9-16)11(3)12-5-7-13(8-6-12)15(17)18-4/h5-8,10H,1-4H3/b14-11+.
What are the key properties of methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate?
methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate has a molecular weight of 243.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate is sourced from PubChem (CID 101355869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).