methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate

C11H17NO2 — CID 167720533

IUPACmethyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C11H17NO2/c1-10(2)4-6-11(8-12,7-5-10)9(13)14-3/h4-7H2,1-3H3
InChIKeyHTLHQIQXARECBI-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.27
Rot. Bonds1

About methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate

methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate (PubChem CID 167720533) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate
PubChem CID167720533
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C11H17NO2/c1-10(2)4-6-11(8-12,7-5-10)9(13)14-3/h4-7H2,1-3H3
InChIKeyHTLHQIQXARECBI-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-cyanocyclohexane-1-carboxylate
CID 10997650
Methyl 1-cyanocyclohexane-1-carboxylate
CID 11182833
Ethyl 2-(1-cyanocyclohexyl)acetate
CID 10965422
Ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
CID 530301
Methyl 1-cyanocycloheptane-1-carboxylate
CID 61561391
Dimethyl 3,3-dicyanopimelate
CID 118804715
Methyl 4-(cyanomethyl)cyclohexane-1-carboxylate
CID 122359968
Methyl 2-cyano-2-hexyloctanoate
CID 11637559
2-Cyano-2-octyldecanoic acid methyl ester
CID 102474352
Methyl 4-cyanocyclohexanecarboxylate
CID 11389613
Ethyl 2-cyano-2-(4-methylcyclohexyl)acetate
CID 11543021
Ethyl 2-(4-tert-butylcyclohexyl)-2-cyanoacetate
CID 11708617

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate (CID 167720533) is methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate is COC(=O)C1(C#N)CCC(C)(C)CC1.
What is the InChIKey of methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is HTLHQIQXARECBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-10(2)4-6-11(8-12,7-5-10)9(13)14-3/h4-7H2,1-3H3.
What are the key properties of methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate?
methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 167720533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).