methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate

C11H17NO3 — CID 79127776

IUPACmethyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)C1(C#N)CCCC(C)C1
InChIInChI=1S/C11H17NO3/c1-8-4-3-5-11(6-8,7-12)9(13)10(14)15-2/h8-9,13H,3-6H2,1-2H3
InChIKeyRWXFJMGUGKZPNQ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.24
Rot. Bonds2

About methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate

methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate (PubChem CID 79127776) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate
PubChem CID79127776
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)C1(C#N)CCCC(C)C1
InChIInChI=1S/C11H17NO3/c1-8-4-3-5-11(6-8,7-12)9(13)10(14)15-2/h8-9,13H,3-6H2,1-2H3
InChIKeyRWXFJMGUGKZPNQ-UHFFFAOYSA-N
XLogP1.24
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate (CID 79127776) is methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate is COC(=O)C(O)C1(C#N)CCCC(C)C1.
What is the InChIKey of methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate?
The InChIKey is RWXFJMGUGKZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8-4-3-5-11(6-8,7-12)9(13)10(14)15-2/h8-9,13H,3-6H2,1-2H3.
What are the key properties of methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate?
methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate has a molecular weight of 211.26 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate is sourced from PubChem (CID 79127776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).