(6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate

C16H19NO4 — CID 147646260

IUPAC(6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3(C#N)C4CC1(C4)C23
InChIInChI=1S/C16H19NO4/c1-4-14(2,3)12(18)21-11-9-10-15(11)5-8(6-15)16(10,7-17)13(19)20-9/h8-11H,4-6H2,1-3H3
InChIKeyGIPQSVHISCLSAZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.81
Rot. Bonds3

About (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate

(6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate (PubChem CID 147646260) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate
PubChem CID147646260
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3(C#N)C4CC1(C4)C23
InChIInChI=1S/C16H19NO4/c1-4-14(2,3)12(18)21-11-9-10-15(11)5-8(6-15)16(10,7-17)13(19)20-9/h8-11H,4-6H2,1-3H3
InChIKeyGIPQSVHISCLSAZ-UHFFFAOYSA-N
XLogP1.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158417278
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 170089351
icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 161072329
(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
CID 123377136
4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 167709344
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
CID 123593841
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59815523
2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129309000
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866

Frequently Asked Questions

What is the IUPAC name of (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate (CID 147646260) is (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2OC(=O)C3(C#N)C4CC1(C4)C23.
What is the InChIKey of (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is GIPQSVHISCLSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-14(2,3)12(18)21-11-9-10-15(11)5-8(6-15)16(10,7-17)13(19)20-9/h8-11H,4-6H2,1-3H3.
What are the key properties of (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate?
(6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 289.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 147646260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).