3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one

C18H30O2 — CID 116751322

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one
SMILESCCOC(C(=O)CC1CC2CCC1C2)C1CCCCC1
InChIInChI=1S/C18H30O2/c1-2-20-18(14-6-4-3-5-7-14)17(19)12-16-11-13-8-9-15(16)10-13/h13-16,18H,2-12H2,1H3
InChIKeyOQEHKJLUJVBCMD-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.37
Rot. Bonds6

About 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one

3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one (PubChem CID 116751322) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one
PubChem CID116751322
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one
SMILESCCOC(C(=O)CC1CC2CCC1C2)C1CCCCC1
InChIInChI=1S/C18H30O2/c1-2-20-18(14-6-4-3-5-7-14)17(19)12-16-11-13-8-9-15(16)10-13/h13-16,18H,2-12H2,1H3
InChIKeyOQEHKJLUJVBCMD-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one
CID 116707982
1-cycloheptyl-1-ethoxypentan-2-one
CID 83226001
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
1,2-dicyclohexyl-2-ethoxyethanone
CID 70193866
1-cyclohexyl-1-ethoxy-3-ethylpentan-2-one
CID 116751188
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
CID 112732099
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311521
1-cycloheptyl-2-cyclopropyl-2-ethoxyethanone
CID 116709413
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one (CID 116751322) is 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one is CCOC(C(=O)CC1CC2CCC1C2)C1CCCCC1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one?
The InChIKey is OQEHKJLUJVBCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-20-18(14-6-4-3-5-7-14)17(19)12-16-11-13-8-9-15(16)10-13/h13-16,18H,2-12H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one?
3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one is sourced from PubChem (CID 116751322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).