2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone

C19H32O3 — CID 91305241

IUPAC2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone
SMILESCC[C@@]1(OCC(=O)C2CCCO2)CC[C@H]2CCCC[C@H](C2)C1
InChIInChI=1S/C19H32O3/c1-2-19(22-14-17(20)18-8-5-11-21-18)10-9-15-6-3-4-7-16(12-15)13-19/h15-16,18H,2-14H2,1H3/t15-,16-,18?,19-/m1/s1
InChIKeyYBDADQSVOKFEAN-HBWQRAEZSA-N
MW308.46 g/mol
LogP4.28
Rot. Bonds5

About 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone

2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone (PubChem CID 91305241) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone
PubChem CID91305241
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone
SMILESCC[C@@]1(OCC(=O)C2CCCO2)CC[C@H]2CCCC[C@H](C2)C1
InChIInChI=1S/C19H32O3/c1-2-19(22-14-17(20)18-8-5-11-21-18)10-9-15-6-3-4-7-16(12-15)13-19/h15-16,18H,2-14H2,1H3/t15-,16-,18?,19-/m1/s1
InChIKeyYBDADQSVOKFEAN-HBWQRAEZSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone with MolForge

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Related Compounds

2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-pyrrolidin-2-ylethanone
CID 90967818
2-methoxy-1-(oxan-2-yl)ethanone
CID 115783401
(2-ethyl-2-bicyclo[2.2.1]heptanyl) oxolane-2-carboxylate
CID 22085830
2-(1-methylcyclobutyl)-1-(oxolan-2-yl)ethanone
CID 130601230
ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate
CID 40787289
3-oxo-3-(oxolan-2-yl)propanal
CID 130577622
2-cyclopentyl-1-(oxan-2-yl)ethanone
CID 114969343
2-cyclobutyl-1-(oxan-2-yl)ethanone
CID 114974038
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
1-(oxan-2-yl)nonan-1-one
CID 114966896
2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone
CID 130577628
2-[[(1S,3R,6S)-3-pentan-2-yl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
CID 59910135

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone?
The IUPAC name of 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone (CID 91305241) is 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone.
What is the SMILES notation for 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone?
The canonical SMILES for 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone is CC[C@@]1(OCC(=O)C2CCCO2)CC[C@H]2CCCC[C@H](C2)C1.
What is the InChIKey of 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone?
The InChIKey is YBDADQSVOKFEAN-HBWQRAEZSA-N. The full InChI is InChI=1S/C19H32O3/c1-2-19(22-14-17(20)18-8-5-11-21-18)10-9-15-6-3-4-7-16(12-15)13-19/h15-16,18H,2-14H2,1H3/t15-,16-,18?,19-/m1/s1.
What are the key properties of 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone?
2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone has a molecular weight of 308.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone is sourced from PubChem (CID 91305241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).