methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate

C11H17NO3 — CID 114450506

IUPACmethyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(C)C#N)CC1
InChIInChI=1S/C11H17NO3/c1-8(7-12)15-10-5-3-9(4-6-10)11(13)14-2/h8-10H,3-6H2,1-2H3
InChIKeyFCAVHQKSOGZZOO-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.65
Rot. Bonds3

About methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate

methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate (PubChem CID 114450506) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate
PubChem CID114450506
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(C)C#N)CC1
InChIInChI=1S/C11H17NO3/c1-8(7-12)15-10-5-3-9(4-6-10)11(13)14-2/h8-10H,3-6H2,1-2H3
InChIKeyFCAVHQKSOGZZOO-UHFFFAOYSA-N
XLogP1.65
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(1-cyanoethyl)piperidine-4-carboxylate
CID 60644934
methyl 4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxycyclohexane-1-carboxylate
CID 114450536
1-cyanoethyl cyclopentanecarboxylate
CID 83695105
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate
CID 66743137
methyl 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxycyclohexane-1-carboxylate
CID 114450539
methyl 4-(3-hydroxy-2-methylpropoxy)cyclohexane-1-carboxylate
CID 114450695
methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
CID 114450672
methyl 3-cyanocyclobutane-1-carboxylate
CID 73425273
methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate
CID 114450817
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate (CID 114450506) is methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate is COC(=O)C1CCC(OC(C)C#N)CC1.
What is the InChIKey of methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate?
The InChIKey is FCAVHQKSOGZZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(7-12)15-10-5-3-9(4-6-10)11(13)14-2/h8-10H,3-6H2,1-2H3.
What are the key properties of methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate?
methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 114450506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).