2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate

C15H23NO4 — CID 70531981

IUPAC2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate
SMILESCC(C)(C)C(=O)OCCOC(=O)C1CCC(C#N)CC1
InChIInChI=1S/C15H23NO4/c1-15(2,3)14(18)20-9-8-19-13(17)12-6-4-11(10-16)5-7-12/h11-12H,4-9H2,1-3H3
InChIKeyRADSEFJCXGNOJK-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.45
Rot. Bonds4

About 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate

2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate (PubChem CID 70531981) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate
PubChem CID70531981
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate
SMILESCC(C)(C)C(=O)OCCOC(=O)C1CCC(C#N)CC1
InChIInChI=1S/C15H23NO4/c1-15(2,3)14(18)20-9-8-19-13(17)12-6-4-11(10-16)5-7-12/h11-12H,4-9H2,1-3H3
InChIKeyRADSEFJCXGNOJK-UHFFFAOYSA-N
XLogP2.45
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate (CID 70531981) is 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate is CC(C)(C)C(=O)OCCOC(=O)C1CCC(C#N)CC1.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate?
The InChIKey is RADSEFJCXGNOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)14(18)20-9-8-19-13(17)12-6-4-11(10-16)5-7-12/h11-12H,4-9H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate?
2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 70531981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).