methyl 2-cyano-2-(cyclohexen-1-yl)butanoate

C12H17NO2 — CID 3020101

IUPACmethyl 2-cyano-2-(cyclohexen-1-yl)butanoate
SMILESCCC(C#N)(C(=O)OC)C1=CCCCC1
InChIInChI=1S/C12H17NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h7H,3-6,8H2,1-2H3
InChIKeyKGBFLLOSBDSYPN-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.58
Rot. Bonds3

About methyl 2-cyano-2-(cyclohexen-1-yl)butanoate

methyl 2-cyano-2-(cyclohexen-1-yl)butanoate (PubChem CID 3020101) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 2-cyano-2-(cyclohexen-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(cyclohexen-1-yl)butanoate
PubChem CID3020101
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 2-cyano-2-(cyclohexen-1-yl)butanoate
SMILESCCC(C#N)(C(=O)OC)C1=CCCCC1
InChIInChI=1S/C12H17NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h7H,3-6,8H2,1-2H3
InChIKeyKGBFLLOSBDSYPN-UHFFFAOYSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(cyclohexen-1-yl)butanoate?
The IUPAC name of methyl 2-cyano-2-(cyclohexen-1-yl)butanoate (CID 3020101) is methyl 2-cyano-2-(cyclohexen-1-yl)butanoate.
What is the SMILES notation for methyl 2-cyano-2-(cyclohexen-1-yl)butanoate?
The canonical SMILES for methyl 2-cyano-2-(cyclohexen-1-yl)butanoate is CCC(C#N)(C(=O)OC)C1=CCCCC1.
What is the InChIKey of methyl 2-cyano-2-(cyclohexen-1-yl)butanoate?
The InChIKey is KGBFLLOSBDSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h7H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-cyano-2-(cyclohexen-1-yl)butanoate?
methyl 2-cyano-2-(cyclohexen-1-yl)butanoate has a molecular weight of 207.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(cyclohexen-1-yl)butanoate is sourced from PubChem (CID 3020101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).