(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate

C17H23NO4 — CID 123377136

IUPAC(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC1CC2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C17H23NO4/c1-4-16(3,5-2)14(19)21-12-7-10-6-11-13(12)22-15(20)17(11,8-10)9-18/h10-13H,4-8H2,1-3H3
InChIKeyDCHCLEHSXXSXLB-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.59
Rot. Bonds4

About (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate

(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate (PubChem CID 123377136) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
PubChem CID123377136
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC1CC2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C17H23NO4/c1-4-16(3,5-2)14(19)21-12-7-10-6-11-13(12)22-15(20)17(11,8-10)9-18/h10-13H,4-8H2,1-3H3
InChIKeyDCHCLEHSXXSXLB-UHFFFAOYSA-N
XLogP2.59
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate?
The IUPAC name of (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate (CID 123377136) is (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate.
What is the SMILES notation for (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate?
The canonical SMILES for (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)OC1CC2CC3C1OC(=O)C3(C#N)C2.
What is the InChIKey of (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate?
The InChIKey is DCHCLEHSXXSXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-16(3,5-2)14(19)21-12-7-10-6-11-13(12)22-15(20)17(11,8-10)9-18/h10-13H,4-8H2,1-3H3.
What are the key properties of (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate?
(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate has a molecular weight of 305.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 123377136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).