(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate

C16H24O4 — CID 23531628

IUPAC(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C)(CC(C1)C(=O)O3)C2
InChIInChI=1S/C16H24O4/c1-4-10(2)13(17)20-16-6-11-5-15(3,9-16)7-12(8-16)19-14(11)18/h10-12H,4-9H2,1-3H3
InChIKeyVQAIWSULRLCQCG-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.84
Rot. Bonds3

About (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate

(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate (PubChem CID 23531628) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
PubChem CID23531628
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C)(CC(C1)C(=O)O3)C2
InChIInChI=1S/C16H24O4/c1-4-10(2)13(17)20-16-6-11-5-15(3,9-16)7-12(8-16)19-14(11)18/h10-12H,4-9H2,1-3H3
InChIKeyVQAIWSULRLCQCG-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 23518173
[8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate
CID 59349905
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
CID 88899775
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
CID 157355190
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
(2-ethyl-5-oxo-3-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546512
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868

Frequently Asked Questions

What is the IUPAC name of (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?
The IUPAC name of (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate (CID 23531628) is (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate.
What is the SMILES notation for (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?
The canonical SMILES for (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(C)(CC(C1)C(=O)O3)C2.
What is the InChIKey of (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?
The InChIKey is VQAIWSULRLCQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-10(2)13(17)20-16-6-11-5-15(3,9-16)7-12(8-16)19-14(11)18/h10-12H,4-9H2,1-3H3.
What are the key properties of (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?
(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate has a molecular weight of 280.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate is sourced from PubChem (CID 23531628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).